5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C28H29FN3O3S+ — CID 5080375

About 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5080375) has the molecular formula C28H29FN3O3S+ and a molecular weight of 506.62 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 5080375
• Molecular Formula: C28H29FN3O3S+
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
• InChI: InChI=1S/C28H28FN3O3S/c29-22-6-3-5-20(17-22)19-32-24-18-21(27(33)30-11-4-12-31-13-15-35-16-14-31)9-10-26(24)36-25-8-2-1-7-23(25)28(32)34/h1-3,5-10,17-18H,4,11-16,19H2,(H,30,33)/p+1
• InChIKey: MJJFYHSCTDGXNP-UHFFFAOYSA-O
• XLogP: 3.17
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
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-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5080375) is 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2.

What is the InChIKey of 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is MJJFYHSCTDGXNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28FN3O3S/c29-22-6-3-5-20(17-22)19-32-24-18-21(27(33)30-11-4-12-31-13-15-35-16-14-31)9-10-26(24)36-25-8-2-1-7-23(25)28(32)34/h1-3,5-10,17-18H,4,11-16,19H2,(H,30,33)/p+1.

What are the key properties of 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5080375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).