Home Other Building Blocks (4S)-6-Chloro-4-(2-cyclopropylethynyl)-3,4-dihydro-4-(trifluoromethyl)-2(1H)-quinazolinone

(4S)-6-Chloro-4-(2-cyclopropylethynyl)-3,4-dihydro-4-(trifluoromethyl)-2(1H)-quinazolinone

CAS No.:
214287-88-4
Catalog Number:
AG0037L7
Molecular Formula:
C14H10ClF3N2O
Molecular Weight:
314.6902
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Product Description
Catalog Number:
AG0037L7
Chemical Name:
(4S)-6-Chloro-4-(2-cyclopropylethynyl)-3,4-dihydro-4-(trifluoromethyl)-2(1H)-quinazolinone
CAS Number:
214287-88-4
Molecular Formula:
C14H10ClF3N2O
Molecular Weight:
314.6902
IUPAC Name:
(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
InChI:
InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)/t13-/m0/s1
InChI Key:
JJWJSIAJLBEMEN-ZDUSSCGKSA-N
SMILES:
FC([C@@]1(C#CC2CC2)NC(=O)Nc2c1cc(Cl)cc2)(F)F
UNII:
I9U2GRQ1UF
Properties
Complexity:
519  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
314.043g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
314.692g/mol
Monoisotopic Mass:
314.043g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
41.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4  
Literature
Title Journal
A novel series of (S)-2,7-substituted-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acids: peroxisome proliferator-activated receptor α/γ dual agonists with protein-tyrosine phosphatase 1B inhibitory activity. Chemical & pharmaceutical bulletin 20110101
QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorganic & medicinal chemistry 20060901
General scope of 1,4-diastereoselective additions to a 2(3H)-quinazolinone: practical preparation of HIV therapeutics. The Journal of organic chemistry 20030207
Potency of nonnucleoside reverse transcriptase inhibitors (NNRTIs) used in combination with other human immunodeficiency virus NNRTIs, NRTIs, or protease inhibitors. Antimicrobial agents and chemotherapy 20020601
4,1-Benzoxazepinone analogues of efavirenz (Sustiva) as HIV-1 reverse transcriptase inhibitors. Bioorganic & medicinal chemistry letters 20010604
Trifluoromethyl-containing 3-alkoxymethyl- and 3-aryloxymethyl-2-pyridinones are potent inhibitors of HIV-1 non-nucleoside reverse transcriptase. Bioorganic & medicinal chemistry letters 20010212
3,3a-Dihydropyrano[4,3,2-de]quinazolin-2(1H)-ones are potent non-nucleoside reverse transcriptase inhibitors. Bioorganic & medicinal chemistry letters 20010122
Inhibition of clinically relevant mutant variants of HIV-1 by quinazolinone non-nucleoside reverse transcriptase inhibitors. Journal of medicinal chemistry 20000518
Novel 2,2-dioxide-4,4-disubstituted-1,3-H-2,1,3-benzothiadiazines as non-nucleoside reverse transcriptase inhibitors. Bioorganic & medicinal chemistry letters 20000117
Expanded-spectrum nonnucleoside reverse transcriptase inhibitors inhibit clinically relevant mutant variants of human immunodeficiency virus type 1. Antimicrobial agents and chemotherapy 19991201
Properties