13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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

C72H77N9O9 — CID 162220244

About 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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

13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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 162220244) has the molecular formula C72H77N9O9 and a molecular weight of 1212.46 g/mol. Its IUPAC name is 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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: 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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: 162220244
• Molecular Formula: C72H77N9O9
• Molecular Weight: 1212.46 g/mol
• Exact Mass: 1211.58
• IUPAC Name: 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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)N(C)C)cc4[nH]3)cc21.COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(C(=O)O)cc4[nH]3)cc21
• InChI: InChI=1S/C37H41N5O4.C35H36N4O5/c1-37(2,36-38-28-16-12-24(19-29(28)39-36)35(44)41(3)4)40-34(43)23-11-14-26-30(20-23)42-17-18-46-31-21-25(45-5)13-15-27(31)33(42)32(26)22-9-7-6-8-10-22;1-35(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/h11-16,19-22H,6-10,17-18H2,1-5H3,(H,38,39)(H,40,43);9-14,17-20H,4-8,15-16H2,1-3H3,(H,36,37)(H,38,40)(H,41,42)
• InChIKey: ZUADMCYVQFXVDV-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 219.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.46
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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 162220244) is 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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)N(C)C)cc4[nH]3)cc21.COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(C(=O)O)cc4[nH]3)cc21.

What is the InChIKey of 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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 ZUADMCYVQFXVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O4.C35H36N4O5/c1-37(2,36-38-28-16-12-24(19-29(28)39-36)35(44)41(3)4)40-34(43)23-11-14-26-30(20-23)42-17-18-46-31-21-25(45-5)13-15-27(31)33(42)32(26)22-9-7-6-8-10-22;1-35(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/h11-16,19-22H,6-10,17-18H2,1-5H3,(H,38,39)(H,40,43);9-14,17-20H,4-8,15-16H2,1-3H3,(H,36,37)(H,38,40)(H,41,42).

What are the key properties of 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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?

13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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 1212.46 g/mol, XLogP of 14.00, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-[2-[6-(dimethylcarbamoyl)-1H-benzimidazol-2-yl]propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide;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 162220244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).