[1-[[2-(dimethylamino)-2-oxoacetyl]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

C32H36FN5O8S — CID 71596728

IUPAC[1-[[2-(dimethylamino)-2-oxoacetyl]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
SMILESCc1ccc(S(=O)(=O)OCC23CCC(NC(=O)C(=O)N(C)C)(CC2)c2nc(C(=O)NCc4ccc(F)c(C)c4)c(O)c(=O)n2C3)cc1
InChIInChI=1S/C32H36FN5O8S/c1-19-5-8-22(9-6-19)47(44,45)46-18-31-11-13-32(14-12-31,36-27(41)29(43)37(3)4)30-35-24(25(39)28(42)38(30)17-31)26(40)34-16-21-7-10-23(33)20(2)15-21/h5-10,15,39H,11-14,16-18H2,1-4H3,(H,34,40)(H,36,41)
InChIKeyQDHMCUGNVBHSOY-UHFFFAOYSA-N
MW669.73 g/mol
LogP2.01
Rot. Bonds8

About [1-[[2-(dimethylamino)-2-oxoacetyl]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-[[2-(dimethylamino)-2-oxoacetyl]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 71596728) has the molecular formula C32H36FN5O8S and a molecular weight of 669.73 g/mol. Its IUPAC name is [1-[[2-(dimethylamino)-2-oxoacetyl]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-[[2-(dimethylamino)-2-oxoacetyl]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 CID71596728
Molecular FormulaC32H36FN5O8S
Molecular Weight669.73 g/mol
Exact Mass669.23
IUPAC Name[1-[[2-(dimethylamino)-2-oxoacetyl]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
SMILESCc1ccc(S(=O)(=O)OCC23CCC(NC(=O)C(=O)N(C)C)(CC2)c2nc(C(=O)NCc4ccc(F)c(C)c4)c(O)c(=O)n2C3)cc1
InChIInChI=1S/C32H36FN5O8S/c1-19-5-8-22(9-6-19)47(44,45)46-18-31-11-13-32(14-12-31,36-27(41)29(43)37(3)4)30-35-24(25(39)28(42)38(30)17-31)26(40)34-16-21-7-10-23(33)20(2)15-21/h5-10,15,39H,11-14,16-18H2,1-4H3,(H,34,40)(H,36,41)
InChIKeyQDHMCUGNVBHSOY-UHFFFAOYSA-N
XLogP2.01
TPSA177.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.73
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[[2-(dimethylamino)-2-oxoacetyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]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-[[2-(dimethylamino)-2-oxoacetyl]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 71596728) is [1-[[2-(dimethylamino)-2-oxoacetyl]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-[[2-(dimethylamino)-2-oxoacetyl]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-[[2-(dimethylamino)-2-oxoacetyl]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(NC(=O)C(=O)N(C)C)(CC2)c2nc(C(=O)NCc4ccc(F)c(C)c4)c(O)c(=O)n2C3)cc1.
What is the InChIKey of [1-[[2-(dimethylamino)-2-oxoacetyl]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 QDHMCUGNVBHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O8S/c1-19-5-8-22(9-6-19)47(44,45)46-18-31-11-13-32(14-12-31,36-27(41)29(43)37(3)4)30-35-24(25(39)28(42)38(30)17-31)26(40)34-16-21-7-10-23(33)20(2)15-21/h5-10,15,39H,11-14,16-18H2,1-4H3,(H,34,40)(H,36,41).
What are the key properties of [1-[[2-(dimethylamino)-2-oxoacetyl]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-[[2-(dimethylamino)-2-oxoacetyl]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 669.73 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(dimethylamino)-2-oxoacetyl]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 71596728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).