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

C13H16N2O2 — CID 83840877

IUPAC1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NCCCN2C1CC1
InChIInChI=1S/C13H16N2O2/c16-13(17)10-3-1-4-11-12(10)14-7-2-8-15(11)9-5-6-9/h1,3-4,9,14H,2,5-8H2,(H,16,17)
InChIKeyIZFSIPJVSXPVBX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.17
Rot. Bonds2

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

1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid (PubChem CID 83840877) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
PubChem CID83840877
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NCCCN2C1CC1
InChIInChI=1S/C13H16N2O2/c16-13(17)10-3-1-4-11-12(10)14-7-2-8-15(11)9-5-6-9/h1,3-4,9,14H,2,5-8H2,(H,16,17)
InChIKeyIZFSIPJVSXPVBX-UHFFFAOYSA-N
XLogP2.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-cyclopropyl-6-methylsulfonyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
CID 82008003
1-cyclopropyl-3-oxo-2,4-dihydroquinoxaline-5-carboxylic acid
CID 83840831
4-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid
CID 56766062
2-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 28802166
4-(3,4-dihydro-2H-quinoxalin-1-yl)cyclohexane-1-carboxylic acid
CID 117030843
1-(thiolan-3-yl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 65057227
1-(1-benzoylpiperidin-4-yl)-1,3-diazinan-2-one
CID 134793694
5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 64851045
2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
CID 115544084
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
1,2,3,4-tetrahydroquinoline-5,8-dicarboxylic acid
CID 58753408

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
The IUPAC name of 1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid (CID 83840877) is 1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid is O=C(O)c1cccc2c1NCCCN2C1CC1.
What is the InChIKey of 1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
The InChIKey is IZFSIPJVSXPVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13(17)10-3-1-4-11-12(10)14-7-2-8-15(11)9-5-6-9/h1,3-4,9,14H,2,5-8H2,(H,16,17).
What are the key properties of 1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid is sourced from PubChem (CID 83840877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).