1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid

C17H22N2O3 — CID 166288104

IUPAC1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid
SMILESNC1CN(C(=O)C2(C(=O)O)CCCC2)CCc2ccccc21
InChIInChI=1S/C17H22N2O3/c18-14-11-19(10-7-12-5-1-2-6-13(12)14)15(20)17(16(21)22)8-3-4-9-17/h1-2,5-6,14H,3-4,7-11,18H2,(H,21,22)
InChIKeyDTWVYDZXQJJRDC-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.72
Rot. Bonds2

About 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid

1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 166288104) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID166288104
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid
SMILESNC1CN(C(=O)C2(C(=O)O)CCCC2)CCc2ccccc21
InChIInChI=1S/C17H22N2O3/c18-14-11-19(10-7-12-5-1-2-6-13(12)14)15(20)17(16(21)22)8-3-4-9-17/h1-2,5-6,14H,3-4,7-11,18H2,(H,21,22)
InChIKeyDTWVYDZXQJJRDC-UHFFFAOYSA-N
XLogP1.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-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

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid (CID 166288104) is 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid is NC1CN(C(=O)C2(C(=O)O)CCCC2)CCc2ccccc21.
What is the InChIKey of 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is DTWVYDZXQJJRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c18-14-11-19(10-7-12-5-1-2-6-13(12)14)15(20)17(16(21)22)8-3-4-9-17/h1-2,5-6,14H,3-4,7-11,18H2,(H,21,22).
What are the key properties of 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid?
1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166288104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).