[1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate

C28H31FN4O6S — CID 88538601

About [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate

[1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate (PubChem CID 88538601) has the molecular formula C28H31FN4O6S and a molecular weight of 570.64 g/mol. Its IUPAC name is [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 88538601
• Molecular Formula: C28H31FN4O6S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.19
• IUPAC Name: [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC23CCC(N)(CC2)c2nc(C(=O)NCc4ccc(F)c(C)c4)c(O)c(=O)n2C3)cc1
• InChI: InChI=1S/C28H31FN4O6S/c1-17-3-6-20(7-4-17)40(37,38)39-16-27-9-11-28(30,12-10-27)26-32-22(23(34)25(36)33(26)15-27)24(35)31-14-19-5-8-21(29)18(2)13-19/h3-8,13,34H,9-12,14-16,30H2,1-2H3,(H,31,35)
• InChIKey: HSLQUHNMNNBFRZ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 153.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate (CID 88538601) is [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23CCC(N)(CC2)c2nc(C(=O)NCc4ccc(F)c(C)c4)c(O)c(=O)n2C3)cc1.

What is the InChIKey of [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is HSLQUHNMNNBFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O6S/c1-17-3-6-20(7-4-17)40(37,38)39-16-27-9-11-28(30,12-10-27)26-32-22(23(34)25(36)33(26)15-27)24(35)31-14-19-5-8-21(29)18(2)13-19/h3-8,13,34H,9-12,14-16,30H2,1-2H3,(H,31,35).

What are the key properties of [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate?

[1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 570.64 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-amino-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88538601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).