N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide

C36H49N5O5S — CID 71010769

About N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide

N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 71010769) has the molecular formula C36H49N5O5S and a molecular weight of 663.88 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 71010769
• Molecular Formula: C36H49N5O5S
• Molecular Weight: 663.88 g/mol
• Exact Mass: 663.35
• IUPAC Name: N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)CC(C)(OCN1CCCN(C)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCC3)cc21
• InChI: InChI=1S/C36H49N5O5S/c1-36(46-25-39-16-7-15-38(2)19-20-39)23-28-21-29(45-3)12-14-30(28)34-33(26-9-5-4-6-10-26)31-13-11-27(22-32(31)41(34)24-36)35(42)37-47(43,44)40-17-8-18-40/h11-14,21-22,26H,4-10,15-20,23-25H2,1-3H3,(H,37,42)
• InChIKey: NZYQSTMMVQDWBF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.88
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide (CID 71010769) is N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)CC(C)(OCN1CCCN(C)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCC3)cc21.

What is the InChIKey of N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is NZYQSTMMVQDWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O5S/c1-36(46-25-39-16-7-15-38(2)19-20-39)23-28-21-29(45-3)12-14-30(28)34-33(26-9-5-4-6-10-26)31-13-11-27(22-32(31)41(34)24-36)35(42)37-47(43,44)40-17-8-18-40/h11-14,21-22,26H,4-10,15-20,23-25H2,1-3H3,(H,37,42).

What are the key properties of N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide?

N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 663.88 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 71010769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).