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

C40H46N6O4 — CID 23152597

About 13-cyclohexyl-3-methoxy-N-[2-[6-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 23152597) has the molecular formula C40H46N6O4 and a molecular weight of 674.85 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-N-[2-[6-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• PubChem CID: 23152597
• Molecular Formula: C40H46N6O4
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.36
• IUPAC Name: 13-cyclohexyl-3-methoxy-N-[2-[6-(4-methylpiperazine-1-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)N5CCN(C)CC5)cc4[nH]3)cc21
• InChI: InChI=1S/C40H46N6O4/c1-40(2,39-41-31-15-11-27(22-32(31)42-39)38(48)45-18-16-44(3)17-19-45)43-37(47)26-10-13-29-33(23-26)46-20-21-50-34-24-28(49-4)12-14-30(34)36(46)35(29)25-8-6-5-7-9-25/h10-15,22-25H,5-9,16-21H2,1-4H3,(H,41,42)(H,43,47)
• InChIKey: IGQJQZKTCIJRKA-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 104.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	6.69
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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 23152597) is 13-cyclohexyl-3-methoxy-N-[2-[6-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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)N5CCN(C)CC5)cc4[nH]3)cc21.

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

The InChIKey is IGQJQZKTCIJRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O4/c1-40(2,39-41-31-15-11-27(22-32(31)42-39)38(48)45-18-16-44(3)17-19-45)43-37(47)26-10-13-29-33(23-26)46-20-21-50-34-24-28(49-4)12-14-30(34)36(46)35(29)25-8-6-5-7-9-25/h10-15,22-25H,5-9,16-21H2,1-4H3,(H,41,42)(H,43,47).

What are the key properties of 13-cyclohexyl-3-methoxy-N-[2-[6-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 674.85 g/mol, XLogP of 6.69, 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-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 23152597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).