(4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C18H15FN2O3S — CID 7915747

IUPAC(4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C18H15FN2O3S/c1-10-14-16(20-13-3-2-8-21(13)17(14)22)25-15(10)18(23)24-9-11-4-6-12(19)7-5-11/h4-7H,2-3,8-9H2,1H3
InChIKeyWVAQQJSEWYHPOM-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.21
Rot. Bonds3

About (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

(4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 7915747) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID7915747
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name(4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C18H15FN2O3S/c1-10-14-16(20-13-3-2-8-21(13)17(14)22)25-15(10)18(23)24-9-11-4-6-12(19)7-5-11/h4-7H,2-3,8-9H2,1H3
InChIKeyWVAQQJSEWYHPOM-UHFFFAOYSA-N
XLogP3.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7915747) is (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is WVAQQJSEWYHPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-10-14-16(20-13-3-2-8-21(13)17(14)22)25-15(10)18(23)24-9-11-4-6-12(19)7-5-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
(4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 7915747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).