2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid

C31H28N4O4 — CID 23152265

IUPAC2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)[nH]c2c1
InChIInChI=1S/C31H28N4O4/c36-29(34-31-32-23-13-11-20(30(37)38)16-24(23)33-31)19-10-12-21-25(17-19)35-14-15-39-26-9-5-4-8-22(26)28(35)27(21)18-6-2-1-3-7-18/h4-5,8-13,16-18H,1-3,6-7,14-15H2,(H,37,38)(H2,32,33,34,36)
InChIKeyZUKOPSVOMCKNGC-UHFFFAOYSA-N
MW520.59 g/mol
LogP6.58
Rot. Bonds4

About 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid

2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid (PubChem CID 23152265) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid
PubChem CID23152265
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)[nH]c2c1
InChIInChI=1S/C31H28N4O4/c36-29(34-31-32-23-13-11-20(30(37)38)16-24(23)33-31)19-10-12-21-25(17-19)35-14-15-39-26-9-5-4-8-22(26)28(35)27(21)18-6-2-1-3-7-18/h4-5,8-13,16-18H,1-3,6-7,14-15H2,(H,37,38)(H2,32,33,34,36)
InChIKeyZUKOPSVOMCKNGC-UHFFFAOYSA-N
XLogP6.58
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-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 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid (CID 23152265) is 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ccccc3-5)[nH]c2c1.
What is the InChIKey of 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is ZUKOPSVOMCKNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4/c36-29(34-31-32-23-13-11-20(30(37)38)16-24(23)33-31)19-10-12-21-25(17-19)35-14-15-39-26-9-5-4-8-22(26)28(35)27(21)18-6-2-1-3-7-18/h4-5,8-13,16-18H,1-3,6-7,14-15H2,(H,37,38)(H2,32,33,34,36).
What are the key properties of 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid?
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 6.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23152265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).