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

C34H35FN4O3 — CID 23152941

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

13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 23152941) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• PubChem CID: 23152941
• Molecular Formula: C34H35FN4O3
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.27
• IUPAC Name: 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(F)cc4[nH]3)cc21
• InChI: InChI=1S/C34H35FN4O3/c1-34(2,33-36-26-14-10-22(35)18-27(26)37-33)38-32(40)21-9-12-24-28(17-21)39-15-16-42-29-19-23(41-3)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)
• InChIKey: RAJBWTFAVJPFTC-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 23152941) is 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(F)cc4[nH]3)cc21.

What is the InChIKey of 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The InChIKey is RAJBWTFAVJPFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3/c1-34(2,33-36-26-14-10-22(35)18-27(26)37-33)38-32(40)21-9-12-24-28(17-21)39-15-16-42-29-19-23(41-3)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).

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

13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 7.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)propan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 23152941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).