Name: Name:1H-1,4-Benzodiazepine-3-propanoic acid, 7-bromo-2,3-dihydro-2-oxo-5-(2-pyridinyl)-, methyl ester, (3S)-
Brand: Angene
SKU: AG0031EA
Rating: 90 (10 reviews)

1H-1,4-Benzodiazepine-3-propanoic acid, 7-bromo-2,3-dihydro-2-oxo-5-(2-pyridinyl)-, methyl ester, (3S)-

CAS No.:

308242-23-1

Catalog Number:

AG0031EA

Molecular Formula:

C18H16BrN3O3

Molecular Weight:

402.2419

Catalog Number:

AG0031EA

Chemical Name:

1H-1,4-Benzodiazepine-3-propanoic acid, 7-bromo-2,3-dihydro-2-oxo-5-(2-pyridinyl)-, methyl ester, (3S)-

CAS Number:

308242-23-1

Molecular Formula:

C18H16BrN3O3

Molecular Weight:

402.2419

MDL Number:

MFCD28978567

IUPAC Name:

methyl 3-[(3S)-7-bromo-2-oxo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate

InChI:

InChI=1S/C18H16BrN3O3/c1-25-16(23)8-7-15-18(24)22-13-6-5-11(19)10-12(13)17(21-15)14-4-2-3-9-20-14/h2-6,9-10,15H,7-8H2,1H3,(H,22,24)/t15-/m0/s1

InChI Key:

PITXBYGUVDYTBQ-HNNXBMFYSA-N

SMILES:

COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(NC1=O)ccc(c2)Br

Complexity:

540

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

401.038g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

402.248g/mol

Monoisotopic Mass:

401.038g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

80.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9