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

C29H33FN4O6S — CID 88538622

IUPAC[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate
SMILESCNC12CCC(COS(=O)(=O)c3ccc(C)cc3)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)c(C)c2)c(O)c1=O
InChIInChI=1S/C29H33FN4O6S/c1-18-4-7-21(8-5-18)41(38,39)40-17-28-10-12-29(31-3,13-11-28)27-33-23(24(35)26(37)34(27)16-28)25(36)32-15-20-6-9-22(30)19(2)14-20/h4-9,14,31,35H,10-13,15-17H2,1-3H3,(H,32,36)
InChIKeyVBRCZTPTUMVUSM-UHFFFAOYSA-N
MW584.67 g/mol
LogP3.03
Rot. Bonds8

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

[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate (PubChem CID 88538622) has the molecular formula C29H33FN4O6S and a molecular weight of 584.67 g/mol. Its IUPAC name is [4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate
PubChem CID88538622
Molecular FormulaC29H33FN4O6S
Molecular Weight584.67 g/mol
Exact Mass584.21
IUPAC Name[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate
SMILESCNC12CCC(COS(=O)(=O)c3ccc(C)cc3)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)c(C)c2)c(O)c1=O
InChIInChI=1S/C29H33FN4O6S/c1-18-4-7-21(8-5-18)41(38,39)40-17-28-10-12-29(31-3,13-11-28)27-33-23(24(35)26(37)34(27)16-28)25(36)32-15-20-6-9-22(30)19(2)14-20/h4-9,14,31,35H,10-13,15-17H2,1-3H3,(H,32,36)
InChIKeyVBRCZTPTUMVUSM-UHFFFAOYSA-N
XLogP3.03
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate (CID 88538622) is [4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-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 [4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate is CNC12CCC(COS(=O)(=O)c3ccc(C)cc3)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)c(C)c2)c(O)c1=O.
What is the InChIKey of [4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VBRCZTPTUMVUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O6S/c1-18-4-7-21(8-5-18)41(38,39)40-17-28-10-12-29(31-3,13-11-28)27-33-23(24(35)26(37)34(27)16-28)25(36)32-15-20-6-9-22(30)19(2)14-20/h4-9,14,31,35H,10-13,15-17H2,1-3H3,(H,32,36).
What are the key properties of [4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate?
[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 584.67 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-1-(methylamino)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88538622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).