[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate

C32H36FN5O8S — CID 88538611

About [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate

[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate (PubChem CID 88538611) has the molecular formula C32H36FN5O8S and a molecular weight of 669.73 g/mol. Its IUPAC name is [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)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-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 88538611
• Molecular Formula: C32H36FN5O8S
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.23
• IUPAC Name: [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)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(C)C(=O)C(=O)N(C)C)(CC2)c2nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n2C3)cc1
• InChI: InChI=1S/C32H36FN5O8S/c1-20-5-11-23(12-6-20)47(44,45)46-19-31-13-15-32(16-14-31,37(4)29(43)28(42)36(2)3)30-35-24(25(39)27(41)38(30)18-31)26(40)34-17-21-7-9-22(33)10-8-21/h5-12,39H,13-19H2,1-4H3,(H,34,40)
• InChIKey: QNXOPQPLHLABSC-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 168.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)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-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate (CID 88538611) is [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)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-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)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-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)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(C)C(=O)C(=O)N(C)C)(CC2)c2nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n2C3)cc1.

What is the InChIKey of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)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 QNXOPQPLHLABSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O8S/c1-20-5-11-23(12-6-20)47(44,45)46-19-31-13-15-32(16-14-31,37(4)29(43)28(42)36(2)3)30-35-24(25(39)27(41)38(30)18-31)26(40)34-17-21-7-9-22(33)10-8-21/h5-12,39H,13-19H2,1-4H3,(H,34,40).

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

[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)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 669.73 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-4-[(4-fluorophenyl)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 88538611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).