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

C35H36N4O5 — CID 23152337

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

2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 23152337) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 23152337
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(C(=O)O)cc4[nH]3)cc21
• InChI: InChI=1S/C35H36N4O5/c1-35(2,34-36-26-14-10-22(33(41)42)17-27(26)37-34)38-32(40)21-9-12-24-28(18-21)39-15-16-44-29-19-23(43-3)11-13-25(29)31(39)30(24)20-7-5-4-6-8-20/h9-14,17-20H,4-8,15-16H2,1-3H3,(H,36,37)(H,38,40)(H,41,42)
• InChIKey: DXHYZQIEKFHMEB-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid (CID 23152337) is 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(C(=O)O)cc4[nH]3)cc21.

What is the InChIKey of 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is DXHYZQIEKFHMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-35(2,34-36-26-14-10-22(33(41)42)17-27(26)37-34)38-32(40)21-9-12-24-28(18-21)39-15-16-44-29-19-23(43-3)11-13-25(29)31(39)30(24)20-7-5-4-6-8-20/h9-14,17-20H,4-8,15-16H2,1-3H3,(H,36,37)(H,38,40)(H,41,42).

What are the key properties of 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid?

2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 592.70 g/mol, XLogP of 7.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23152337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).