(2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid

C16H15ClN4O5 — CID 70068948

IUPAC(2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCN1Cc2c(C(=O)N[C@@H](CO)C(=O)O)ncn2-c2cccc(Cl)c2C1=O
InChIInChI=1S/C16H15ClN4O5/c1-20-5-11-13(14(23)19-9(6-22)16(25)26)18-7-21(11)10-4-2-3-8(17)12(10)15(20)24/h2-4,7,9,22H,5-6H2,1H3,(H,19,23)(H,25,26)/t9-/m0/s1
InChIKeyVUJLSBVIQNQHGR-VIFPVBQESA-N
MW378.77 g/mol
LogP0.29
Rot. Bonds4

About (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 70068948) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID70068948
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name(2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCN1Cc2c(C(=O)N[C@@H](CO)C(=O)O)ncn2-c2cccc(Cl)c2C1=O
InChIInChI=1S/C16H15ClN4O5/c1-20-5-11-13(14(23)19-9(6-22)16(25)26)18-7-21(11)10-4-2-3-8(17)12(10)15(20)24/h2-4,7,9,22H,5-6H2,1H3,(H,19,23)(H,25,26)/t9-/m0/s1
InChIKeyVUJLSBVIQNQHGR-VIFPVBQESA-N
XLogP0.29
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-3-[(E)-3-hydroxybut-1-enyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851589
7-chloro-3-[(Z)-2-chloroethenyl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 86743355
7-chloro-3-(3,3-dicyclopropyl-3-hydroxyprop-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19851558
7-chloro-3-(4-cyclopropylbut-1-ynyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 101082353
7-chloro-5-methyl-3-(3-phenylmethoxybut-1-ynyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 19830660
7-chloro-3-(3-hydroxy-3-methylpent-4-enyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 139661068
ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10023623
7-chloro-5-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;methanamine
CID 143766032
(2R)-3-hydroxy-2-[(3-methylpyridine-2-carbonyl)amino]propanoic acid
CID 80750927
tert-butyl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71521315
3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 70075659
(2S)-2-[[3-(6,8-dichloro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)benzoyl]amino]-3-hydroxypropanoic acid
CID 142677647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid (CID 70068948) is (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid is CN1Cc2c(C(=O)N[C@@H](CO)C(=O)O)ncn2-c2cccc(Cl)c2C1=O.
What is the InChIKey of (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is VUJLSBVIQNQHGR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15ClN4O5/c1-20-5-11-13(14(23)19-9(6-22)16(25)26)18-7-21(11)10-4-2-3-8(17)12(10)15(20)24/h2-4,7,9,22H,5-6H2,1H3,(H,19,23)(H,25,26)/t9-/m0/s1.
What are the key properties of (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 378.77 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 70068948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).