8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one

C13H10FN5OS — CID 141278457

IUPAC8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
SMILESO=C1CSCC2=C1C(c1ccccc1F)n1nnnc1N2
InChIInChI=1S/C13H10FN5OS/c14-8-4-2-1-3-7(8)12-11-9(5-21-6-10(11)20)15-13-16-17-18-19(12)13/h1-4,12H,5-6H2,(H,15,16,18)
InChIKeyRYKHZPJTJNURLW-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.40
Rot. Bonds1

About 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one

8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one (PubChem CID 141278457) has the molecular formula C13H10FN5OS and a molecular weight of 303.32 g/mol. Its IUPAC name is 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one.

Molecular Properties

Compound Name8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
PubChem CID141278457
Molecular FormulaC13H10FN5OS
Molecular Weight303.32 g/mol
Exact Mass303.06
IUPAC Name8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
SMILESO=C1CSCC2=C1C(c1ccccc1F)n1nnnc1N2
InChIInChI=1S/C13H10FN5OS/c14-8-4-2-1-3-7(8)12-11-9(5-21-6-10(11)20)15-13-16-17-18-19(12)13/h1-4,12H,5-6H2,(H,15,16,18)
InChIKeyRYKHZPJTJNURLW-UHFFFAOYSA-N
XLogP1.40
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one with MolForge

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Related Compounds

8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
CID 141278456
1-[7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2978103
(9R)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 734969
9-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135600732
(7S)-7-(2-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845439
(9R)-9-(4-oxochromen-3-yl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135913215
9-(2,3-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135646051
(6S,9R)-9-(2-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135881689
(7S)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763726
9-(2-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135592011
methyl (7R)-7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859015
(6R,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135590823

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one?
The IUPAC name of 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one (CID 141278457) is 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one.
What is the SMILES notation for 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one?
The canonical SMILES for 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one is O=C1CSCC2=C1C(c1ccccc1F)n1nnnc1N2.
What is the InChIKey of 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one?
The InChIKey is RYKHZPJTJNURLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5OS/c14-8-4-2-1-3-7(8)12-11-9(5-21-6-10(11)20)15-13-16-17-18-19(12)13/h1-4,12H,5-6H2,(H,15,16,18).
What are the key properties of 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one?
8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one has a molecular weight of 303.32 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one is sourced from PubChem (CID 141278457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).