N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C32H38FN3O3S — CID 46255340

About N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46255340) has the molecular formula C32H38FN3O3S and a molecular weight of 563.74 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 46255340
• Molecular Formula: C32H38FN3O3S
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CC(C)CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O)CC(C)C
• InChI: InChI=1S/C32H38FN3O3S/c1-22(2)19-35(20-23(3)4)17-9-16-34-31(37)24-14-15-30-28(18-24)36(21-25-10-5-7-12-27(25)33)32(38)26-11-6-8-13-29(26)40(30)39/h5-8,10-15,18,22-23H,9,16-17,19-21H2,1-4H3,(H,34,37)
• InChIKey: NQPKHZDPCXYXIN-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	5.89
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 N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 46255340) is N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O)CC(C)C.

What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is NQPKHZDPCXYXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O3S/c1-22(2)19-35(20-23(3)4)17-9-16-34-31(37)24-14-15-30-28(18-24)36(21-25-10-5-7-12-27(25)33)32(38)26-11-6-8-13-29(26)40(30)39/h5-8,10-15,18,22-23H,9,16-17,19-21H2,1-4H3,(H,34,37).

What are the key properties of N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 563.74 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46255340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).