7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C15H10FN3OS — CID 134606993

IUPAC7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1sc2nccc3c2c1NC(=O)N3c1ccc(F)cc1
InChIInChI=1S/C15H10FN3OS/c1-8-13-12-11(6-7-17-14(12)21-8)19(15(20)18-13)10-4-2-9(16)3-5-10/h2-7H,1H3,(H,18,20)
InChIKeyVLEHYCSYFNRBED-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.43
Rot. Bonds1

About 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 134606993) has the molecular formula C15H10FN3OS and a molecular weight of 299.33 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID134606993
Molecular FormulaC15H10FN3OS
Molecular Weight299.33 g/mol
Exact Mass299.05
IUPAC Name7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCc1sc2nccc3c2c1NC(=O)N3c1ccc(F)cc1
InChIInChI=1S/C15H10FN3OS/c1-8-13-12-11(6-7-17-14(12)21-8)19(15(20)18-13)10-4-2-9(16)3-5-10/h2-7H,1H3,(H,18,20)
InChIKeyVLEHYCSYFNRBED-UHFFFAOYSA-N
XLogP4.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-7-(4-methyl-6-oxo-1-pyridazin-3-yl-3-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 134600353
7-(4-fluorophenyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 139496872
7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;formic acid
CID 142369261
N-methyl-6-oxo-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134600287
6-oxo-7-(2-propan-2-yl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 129220811
7-[4-(dimethylamino)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220090
7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220071
6-oxo-7-(3-pyridin-2-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 129220760
N-[(1R,2R)-2-hydroxycyclopentyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233743
tert-butyl (3R,4S)-3-fluoro-4-[[6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]-3-sulfanylpyrrolidine-1-carboxylate
CID 142369201
7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175778971
6-oxo-7-(4-phenoxyphenyl)-N-[(1R,2R)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 142369276

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The IUPAC name of 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 134606993) is 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.
What is the SMILES notation for 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The canonical SMILES for 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is Cc1sc2nccc3c2c1NC(=O)N3c1ccc(F)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The InChIKey is VLEHYCSYFNRBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3OS/c1-8-13-12-11(6-7-17-14(12)21-8)19(15(20)18-13)10-4-2-9(16)3-5-10/h2-7H,1H3,(H,18,20).
What are the key properties of 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 299.33 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-3-methyl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 134606993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).