[4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate

C24H25FN6O7S — CID 86661459

IUPAC[4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
SMILESCc1nnc(C(=O)N(C)C23CCC(Cn4c2nc(C(=O)NCc2ccc(F)cc2)c(OS(C)(=O)=O)c4=O)C3)o1
InChIInChI=1S/C24H25FN6O7S/c1-13-28-29-20(37-13)22(34)30(2)24-9-8-15(10-24)12-31-21(33)18(38-39(3,35)36)17(27-23(24)31)19(32)26-11-14-4-6-16(25)7-5-14/h4-7,15H,8-12H2,1-3H3,(H,26,32)
InChIKeySPYIFFZAXZRVPH-UHFFFAOYSA-N
MW560.56 g/mol
LogP1.12
Rot. Bonds7

About [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate

[4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate (PubChem CID 86661459) has the molecular formula C24H25FN6O7S and a molecular weight of 560.56 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
PubChem CID86661459
Molecular FormulaC24H25FN6O7S
Molecular Weight560.56 g/mol
Exact Mass560.15
IUPAC Name[4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
SMILESCc1nnc(C(=O)N(C)C23CCC(Cn4c2nc(C(=O)NCc2ccc(F)cc2)c(OS(C)(=O)=O)c4=O)C3)o1
InChIInChI=1S/C24H25FN6O7S/c1-13-28-29-20(37-13)22(34)30(2)24-9-8-15(10-24)12-31-21(33)18(38-39(3,35)36)17(27-23(24)31)19(32)26-11-14-4-6-16(25)7-5-14/h4-7,15H,8-12H2,1-3H3,(H,26,32)
InChIKeySPYIFFZAXZRVPH-UHFFFAOYSA-N
XLogP1.12
TPSA166.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate with MolForge

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Related Compounds

[4-[3-(4-fluorophenyl)propanoyl]-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
CID 58063635
[4-[(4-fluorophenyl)methylcarbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-5-yl] methanesulfonate
CID 86661452
[1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
CID 58063660
1-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 162667696
N-[[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 155524016
N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 67959914
9-amino-9-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66595225
cyclopropylmethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxyethyl carbonate
CID 72948777
10-[2-(dimethylamino)-2-oxoethoxy]-10-ethyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxamide
CID 70970019
N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide
CID 91074203
potassium N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-5,6-dioxopyrimidin-2-id-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 121493846
N'-[9-(2,2-difluoroethyl)-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 71100216

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
The IUPAC name of [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate (CID 86661459) is [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate.
What is the SMILES notation for [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
The canonical SMILES for [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate is Cc1nnc(C(=O)N(C)C23CCC(Cn4c2nc(C(=O)NCc2ccc(F)cc2)c(OS(C)(=O)=O)c4=O)C3)o1.
What is the InChIKey of [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
The InChIKey is SPYIFFZAXZRVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O7S/c1-13-28-29-20(37-13)22(34)30(2)24-9-8-15(10-24)12-31-21(33)18(38-39(3,35)36)17(27-23(24)31)19(32)26-11-14-4-6-16(25)7-5-14/h4-7,15H,8-12H2,1-3H3,(H,26,32).
What are the key properties of [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
[4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate has a molecular weight of 560.56 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methylcarbamoyl]-1-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate is sourced from PubChem (CID 86661459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).