[1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate

C22H25FN2O5S — CID 58063660

IUPAC[1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
SMILESCCC12CCC(Cn3c1nc(C(=O)CCc1ccc(F)cc1)c(OS(C)(=O)=O)c3=O)C2
InChIInChI=1S/C22H25FN2O5S/c1-3-22-11-10-15(12-22)13-25-20(27)19(30-31(2,28)29)18(24-21(22)25)17(26)9-6-14-4-7-16(23)8-5-14/h4-5,7-8,15H,3,6,9-13H2,1-2H3
InChIKeyDXRIGAOLRMFLMH-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.00
Rot. Bonds7

About [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate

[1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate (PubChem CID 58063660) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
PubChem CID58063660
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate
SMILESCCC12CCC(Cn3c1nc(C(=O)CCc1ccc(F)cc1)c(OS(C)(=O)=O)c3=O)C2
InChIInChI=1S/C22H25FN2O5S/c1-3-22-11-10-15(12-22)13-25-20(27)19(30-31(2,28)29)18(24-21(22)25)17(26)9-6-14-4-7-16(23)8-5-14/h4-5,7-8,15H,3,6,9-13H2,1-2H3
InChIKeyDXRIGAOLRMFLMH-UHFFFAOYSA-N
XLogP3.00
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-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
[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
N'-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 58063654
8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476803
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
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8,9-dimethyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476882
2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide
CID 58476832
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
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476887
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
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-[(4-methyl-1,3-oxazol-2-yl)methyl]-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476870

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
The IUPAC name of [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) is [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate.
What is the SMILES notation for [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
The canonical SMILES for [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate is CCC12CCC(Cn3c1nc(C(=O)CCc1ccc(F)cc1)c(OS(C)(=O)=O)c3=O)C2.
What is the InChIKey of [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
The InChIKey is DXRIGAOLRMFLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-3-22-11-10-15(12-22)13-25-20(27)19(30-31(2,28)29)18(24-21(22)25)17(26)9-6-14-4-7-16(23)8-5-14/h4-5,7-8,15H,3,6,9-13H2,1-2H3.
What are the key properties of [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate?
[1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate has a molecular weight of 448.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-[3-(4-fluorophenyl)propanoyl]-6-oxo-3,7-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-5-yl] methanesulfonate is sourced from PubChem (CID 58063660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).