8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C17H11F3N6OS — CID 46484252

IUPAC8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(Cn3c(C(F)(F)F)nc4ccccc43)nnc12
InChIInChI=1S/C17H11F3N6OS/c1-24-14(27)13-11(6-7-28-13)26-12(22-23-16(24)26)8-25-10-5-3-2-4-9(10)21-15(25)17(18,19)20/h2-7H,8H2,1H3
InChIKeyFITOHYJRYLTRPU-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.06
Rot. Bonds2

About 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 46484252) has the molecular formula C17H11F3N6OS and a molecular weight of 404.38 g/mol. Its IUPAC name is 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID46484252
Molecular FormulaC17H11F3N6OS
Molecular Weight404.38 g/mol
Exact Mass404.07
IUPAC Name8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(Cn3c(C(F)(F)F)nc4ccccc43)nnc12
InChIInChI=1S/C17H11F3N6OS/c1-24-14(27)13-11(6-7-28-13)26-12(22-23-16(24)26)8-25-10-5-3-2-4-9(10)21-15(25)17(18,19)20/h2-7H,8H2,1H3
InChIKeyFITOHYJRYLTRPU-UHFFFAOYSA-N
XLogP3.06
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

8-methyl-12-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 47037370
8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 87016277
12-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 47055025
8-methyl-12-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
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CID 2772843
12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55995449
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 20904546
8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 47037389
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-phenylbutanamide
CID 6624747
12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 94183797
12-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 111332613
12-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55828974

Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 46484252) is 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cn1c(=O)c2sccc2n2c(Cn3c(C(F)(F)F)nc4ccccc43)nnc12.
What is the InChIKey of 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is FITOHYJRYLTRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6OS/c1-24-14(27)13-11(6-7-28-13)26-12(22-23-16(24)26)8-25-10-5-3-2-4-9(10)21-15(25)17(18,19)20/h2-7H,8H2,1H3.
What are the key properties of 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 404.38 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 46484252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).