13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide

C41H52N4O5S — CID 163951014

About 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 163951014) has the molecular formula C41H52N4O5S and a molecular weight of 712.96 g/mol. Its IUPAC name is 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 163951014
• Molecular Formula: C41H52N4O5S
• Molecular Weight: 712.96 g/mol
• Exact Mass: 712.37
• IUPAC Name: 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: COc1ccc2c(c1)C(/C=C/C(=O)N1C3CCC1CN(C)C3)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCCCC3)cc21
• InChI: InChI=1S/C41H52N4O5S/c1-43-25-30-15-16-31(26-43)45(30)38(46)20-14-27-21-22-44-37-23-29(41(47)42-51(48,49)33-11-7-4-8-12-33)13-18-35(37)39(28-9-5-3-6-10-28)40(44)34-19-17-32(50-2)24-36(27)34/h13-14,17-20,23-24,27-28,30-31,33H,3-12,15-16,21-22,25-26H2,1-2H3,(H,42,47)/b20-14+
• InChIKey: RZHRZYXIQCEZQV-XSFVSMFZSA-N
• XLogP: 7.11
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.96
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 163951014) is 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C(/C=C/C(=O)N1C3CCC1CN(C)C3)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCCCC3)cc21.

What is the InChIKey of 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is RZHRZYXIQCEZQV-XSFVSMFZSA-N. The full InChI is InChI=1S/C41H52N4O5S/c1-43-25-30-15-16-31(26-43)45(30)38(46)20-14-27-21-22-44-37-23-29(41(47)42-51(48,49)33-11-7-4-8-12-33)13-18-35(37)39(28-9-5-3-6-10-28)40(44)34-19-17-32(50-2)24-36(27)34/h13-14,17-20,23-24,27-28,30-31,33H,3-12,15-16,21-22,25-26H2,1-2H3,(H,42,47)/b20-14+.

What are the key properties of 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 712.96 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-N-cyclohexylsulfonyl-3-methoxy-5-[(E)-3-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 163951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).