6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid

C21H22N2O4 — CID 69495554

IUPAC6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@@H](c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C21H22N2O4/c24-18(25)13-5-2-8-14-23-17-12-7-6-11-16(17)20(26)22-19(21(23)27)15-9-3-1-4-10-15/h1,3-4,6-7,9-12,19H,2,5,8,13-14H2,(H,22,26)(H,24,25)/t19-/m1/s1
InChIKeyOGIXGJIATGHAHL-LJQANCHMSA-N
MW366.42 g/mol
LogP3.15
Rot. Bonds7

About 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid

6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid (PubChem CID 69495554) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid
PubChem CID69495554
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@@H](c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C21H22N2O4/c24-18(25)13-5-2-8-14-23-17-12-7-6-11-16(17)20(26)22-19(21(23)27)15-9-3-1-4-10-15/h1,3-4,6-7,9-12,19H,2,5,8,13-14H2,(H,22,26)(H,24,25)/t19-/m1/s1
InChIKeyOGIXGJIATGHAHL-LJQANCHMSA-N
XLogP3.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide
CID 16659698
methyl 6-(2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl)hexanoate
CID 69495425
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
6-[(3R)-3-(2,2-dimethylpropyl)-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-hydroxyhexanamide
CID 16659702
6-(9H-acridin-10-yl)hexanoic acid
CID 66643396
1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 104650468
6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
CID 142782394
3-methyl-1-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910927
2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 84571944
3-(3-phenoxypropyl)-5-phenylimidazolidine-2,4-dione
CID 84571229
6-(9-cyano-9H-acridin-10-yl)hexanoic acid
CID 66643419
1-(2-methylprop-2-enyl)-3-phenyl-3,4-dihydroquinoxalin-2-one
CID 82157142

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid?
The IUPAC name of 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid (CID 69495554) is 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid?
The canonical SMILES for 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)[C@@H](c2ccccc2)NC(=O)c2ccccc21.
What is the InChIKey of 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid?
The InChIKey is OGIXGJIATGHAHL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-18(25)13-5-2-8-14-23-17-12-7-6-11-16(17)20(26)22-19(21(23)27)15-9-3-1-4-10-15/h1,3-4,6-7,9-12,19H,2,5,8,13-14H2,(H,22,26)(H,24,25)/t19-/m1/s1.
What are the key properties of 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid?
6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-2,5-dioxo-3-phenyl-3,4-dihydro-1,4-benzodiazepin-1-yl]hexanoic acid is sourced from PubChem (CID 69495554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).