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

C39H43N5O5 — CID 23152486

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

13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 23152486) has the molecular formula C39H43N5O5 and a molecular weight of 661.80 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• PubChem CID: 23152486
• Molecular Formula: C39H43N5O5
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.33
• IUPAC Name: 13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(C(=O)N5CCOCC5)cc4[nH]3)cc21
• InChI: InChI=1S/C39H43N5O5/c1-39(2,38-40-30-14-10-26(21-31(30)41-38)37(46)43-15-18-48-19-16-43)42-36(45)25-9-12-28-32(22-25)44-17-20-49-33-23-27(47-3)11-13-29(33)35(44)34(28)24-7-5-4-6-8-24/h9-14,21-24H,4-8,15-20H2,1-3H3,(H,40,41)(H,42,45)
• InChIKey: IWUJXNFOMHHGTI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 23152486) is 13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

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

The canonical SMILES for 13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(C(=O)N5CCOCC5)cc4[nH]3)cc21.

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

The InChIKey is IWUJXNFOMHHGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O5/c1-39(2,38-40-30-14-10-26(21-31(30)41-38)37(46)43-15-18-48-19-16-43)42-36(45)25-9-12-28-32(22-25)44-17-20-49-33-23-27(47-3)11-13-29(33)35(44)34(28)24-7-5-4-6-8-24/h9-14,21-24H,4-8,15-20H2,1-3H3,(H,40,41)(H,42,45).

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

13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 661.80 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-3-methoxy-N-[2-[6-(morpholine-4-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 23152486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).