5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C33H29ClFN3O2S — CID 5185159

About 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5185159) has the molecular formula C33H29ClFN3O2S and a molecular weight of 586.13 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 5185159
• Molecular Formula: C33H29ClFN3O2S
• Molecular Weight: 586.13 g/mol
• Exact Mass: 585.17
• IUPAC Name: 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCCCN1CCc2ccccc2C1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)c1ccccc1S2
• InChI: InChI=1S/C33H29ClFN3O2S/c34-28-19-26(35)12-10-25(28)21-38-29-18-23(11-13-31(29)41-30-9-4-3-8-27(30)33(38)40)32(39)36-15-5-16-37-17-14-22-6-1-2-7-24(22)20-37/h1-4,6-13,18-19H,5,14-17,20-21H2,(H,36,39)
• InChIKey: XXKQWUATMVKOED-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.13
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5185159) is 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCCN1CCc2ccccc2C1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)c1ccccc1S2.

What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is XXKQWUATMVKOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN3O2S/c34-28-19-26(35)12-10-25(28)21-38-29-18-23(11-13-31(29)41-30-9-4-3-8-27(30)33(38)40)32(39)36-15-5-16-37-17-14-22-6-1-2-7-24(22)20-37/h1-4,6-13,18-19H,5,14-17,20-21H2,(H,36,39).

What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 586.13 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5185159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).