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

C33H38FN5O8S — CID 86674319

IUPAC[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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(N(C)C(=O)C(=O)N(C)C)(CC2)c2nc(C(=O)NCc4ccc(F)c(C)c4)c(O)c(=O)n2C3)cc1
InChIInChI=1S/C33H38FN5O8S/c1-20-6-9-23(10-7-20)48(45,46)47-19-32-12-14-33(15-13-32,38(5)30(44)29(43)37(3)4)31-36-25(26(40)28(42)39(31)18-32)27(41)35-17-22-8-11-24(34)21(2)16-22/h6-11,16,40H,12-15,17-19H2,1-5H3,(H,35,41)
InChIKeyRDVIXMXVBAZHFK-UHFFFAOYSA-N
MW683.76 g/mol
LogP2.36
Rot. Bonds8

About [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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]-methylamino]-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 86674319) has the molecular formula C33H38FN5O8S and a molecular weight of 683.76 g/mol. Its IUPAC name is [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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]-methylamino]-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 CID86674319
Molecular FormulaC33H38FN5O8S
Molecular Weight683.76 g/mol
Exact Mass683.24
IUPAC Name[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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(N(C)C(=O)C(=O)N(C)C)(CC2)c2nc(C(=O)NCc4ccc(F)c(C)c4)c(O)c(=O)n2C3)cc1
InChIInChI=1S/C33H38FN5O8S/c1-20-6-9-23(10-7-20)48(45,46)47-19-32-12-14-33(15-13-32,38(5)30(44)29(43)37(3)4)31-36-25(26(40)28(42)39(31)18-32)27(41)35-17-22-8-11-24(34)21(2)16-22/h6-11,16,40H,12-15,17-19H2,1-5H3,(H,35,41)
InChIKeyRDVIXMXVBAZHFK-UHFFFAOYSA-N
XLogP2.36
TPSA168.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.76
LogP ≤ 52.36
H-Bond Donors ≤ 52
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]-methylamino]-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]-methylamino]-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]-methylamino]-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 86674319) is [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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]-methylamino]-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]-methylamino]-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(C)C(=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]-methylamino]-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 RDVIXMXVBAZHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O8S/c1-20-6-9-23(10-7-20)48(45,46)47-19-32-12-14-33(15-13-32,38(5)30(44)29(43)37(3)4)31-36-25(26(40)28(42)39(31)18-32)27(41)35-17-22-8-11-24(34)21(2)16-22/h6-11,16,40H,12-15,17-19H2,1-5H3,(H,35,41).
What are the key properties of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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]-methylamino]-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 683.76 g/mol, XLogP of 2.36, 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-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 86674319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).