4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid

C13H14N2O3 — CID 112577525

IUPAC4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
SMILESO=C1CC(C2CC2)Nc2c(cccc2C(=O)O)N1
InChIInChI=1S/C13H14N2O3/c16-11-6-10(7-4-5-7)15-12-8(13(17)18)2-1-3-9(12)14-11/h1-3,7,10,15H,4-6H2,(H,14,16)(H,17,18)
InChIKeyAPWLASIPPIQBOK-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.92
Rot. Bonds2

About 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid

4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid (PubChem CID 112577525) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
PubChem CID112577525
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
SMILESO=C1CC(C2CC2)Nc2c(cccc2C(=O)O)N1
InChIInChI=1S/C13H14N2O3/c16-11-6-10(7-4-5-7)15-12-8(13(17)18)2-1-3-9(12)14-11/h1-3,7,10,15H,4-6H2,(H,14,16)(H,17,18)
InChIKeyAPWLASIPPIQBOK-UHFFFAOYSA-N
XLogP1.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551920
(2R,3S)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551926
(2R,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551922
2-oxospiro[1,4-dihydroquinoxaline-3,1'-cyclopropane]-5-carboxylic acid
CID 112577491
3,3-dimethyl-2-oxo-1,4-dihydroquinoxaline-5-carboxylic acid
CID 112577462
(4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 155072937
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-9-carboxylic acid
CID 83822997
6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 83818424
5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid
CID 84694597
(4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121278347
1-cyclopropyl-3-oxo-2,4-dihydroquinoxaline-5-carboxylic acid
CID 83840831
2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid (CID 112577525) is 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid is O=C1CC(C2CC2)Nc2c(cccc2C(=O)O)N1.
What is the InChIKey of 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
The InChIKey is APWLASIPPIQBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-11-6-10(7-4-5-7)15-12-8(13(17)18)2-1-3-9(12)14-11/h1-3,7,10,15H,4-6H2,(H,14,16)(H,17,18).
What are the key properties of 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid is sourced from PubChem (CID 112577525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).