N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide

C36H36ClN5O5S — CID 123317730

About N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide

N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide (PubChem CID 123317730) has the molecular formula C36H36ClN5O5S and a molecular weight of 686.23 g/mol. Its IUPAC name is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide
• PubChem CID: 123317730
• Molecular Formula: C36H36ClN5O5S
• Molecular Weight: 686.23 g/mol
• Exact Mass: 685.21
• IUPAC Name: N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide
• SMILES: [H]/N=C1/C(C(=O)NC(C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)=NC(c2cccc(S(=O)(=O)N3CCOCC3)c2)=CCC1CC
• InChI: InChI=1S/C36H36ClN5O5S/c1-3-24-15-16-30(25-9-7-13-28(21-25)48(45,46)41-17-19-47-20-18-41)40-34(33(24)38)35(43)39-23(2)31-22-26-10-8-14-29(37)32(26)36(44)42(31)27-11-5-4-6-12-27/h4-14,16,21-24,38H,3,15,17-20H2,1-2H3,(H,39,43)/b38-33+
• InChIKey: PQKVJHLJNITGEW-NNIBMBRCSA-N
• XLogP: 5.77
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.23
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide?

The IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide (CID 123317730) is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide.

What is the SMILES notation for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide?

The canonical SMILES for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide is [H]/N=C1/C(C(=O)NC(C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)=NC(c2cccc(S(=O)(=O)N3CCOCC3)c2)=CCC1CC.

What is the InChIKey of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide?

The InChIKey is PQKVJHLJNITGEW-NNIBMBRCSA-N. The full InChI is InChI=1S/C36H36ClN5O5S/c1-3-24-15-16-30(25-9-7-13-28(21-25)48(45,46)41-17-19-47-20-18-41)40-34(33(24)38)35(43)39-23(2)31-22-26-10-8-14-29(37)32(26)36(44)42(31)27-11-5-4-6-12-27/h4-14,16,21-24,38H,3,15,17-20H2,1-2H3,(H,39,43)/b38-33+.

What are the key properties of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide?

N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide has a molecular weight of 686.23 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4-ethyl-3-imino-7-(3-morpholin-4-ylsulfonylphenyl)-4,5-dihydroazepine-2-carboxamide is sourced from PubChem (CID 123317730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).