4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid

C35H36N2O5 — CID 123554965

About 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid

4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid (PubChem CID 123554965) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
• PubChem CID: 123554965
• Molecular Formula: C35H36N2O5
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.26
• IUPAC Name: 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
• SMILES: CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H36N2O5/c1-35(2,30(38)20-22-12-14-24(15-13-22)34(40)41)36-33(39)25-16-17-26-28(21-25)37-18-19-42-29-11-7-6-10-27(29)32(37)31(26)23-8-4-3-5-9-23/h6-7,10-17,21,23H,3-5,8-9,18-20H2,1-2H3,(H,36,39)(H,40,41)
• InChIKey: HBOBSUICZREDLQ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid?

The IUPAC name of 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid (CID 123554965) is 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid.

What is the SMILES notation for 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid?

The canonical SMILES for 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid is CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid?

The InChIKey is HBOBSUICZREDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-35(2,30(38)20-22-12-14-24(15-13-22)34(40)41)36-33(39)25-16-17-26-28(21-25)37-18-19-42-29-11-7-6-10-27(29)32(37)31(26)23-8-4-3-5-9-23/h6-7,10-17,21,23H,3-5,8-9,18-20H2,1-2H3,(H,36,39)(H,40,41).

What are the key properties of 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid?

4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid has a molecular weight of 564.68 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid is sourced from PubChem (CID 123554965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).