13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

C35H43N3O4 — CID 123438626

About 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 123438626) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• PubChem CID: 123438626
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
• SMILES: CC(=O)CC1CCN(C(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)CC1
• InChI: InChI=1S/C35H43N3O4/c1-23(39)21-24-15-17-37(18-16-24)34(41)35(2,3)36-33(40)26-13-14-27-29(22-26)38-19-20-42-30-12-8-7-11-28(30)32(38)31(27)25-9-5-4-6-10-25/h7-8,11-14,22,24-25H,4-6,9-10,15-21H2,1-3H3,(H,36,40)
• InChIKey: XBZLAYFKLVHTRQ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 123438626) is 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is CC(=O)CC1CCN(C(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)CC1.

What is the InChIKey of 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

The InChIKey is XBZLAYFKLVHTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-23(39)21-24-15-17-37(18-16-24)34(41)35(2,3)36-33(40)26-13-14-27-29(22-26)38-19-20-42-30-12-8-7-11-28(30)32(38)31(27)25-9-5-4-6-10-25/h7-8,11-14,22,24-25H,4-6,9-10,15-21H2,1-3H3,(H,36,40).

What are the key properties of 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?

13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 569.75 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 123438626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).