6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

C12H7F3N2O2S — CID 54703200

IUPAC6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
SMILESCc1cc(C(F)(F)F)c2c(n1)sc1c(O)cc(=O)[nH]c12
InChIInChI=1S/C12H7F3N2O2S/c1-4-2-5(12(13,14)15)8-9-10(20-11(8)16-4)6(18)3-7(19)17-9/h2-3H,1H3,(H2,17,18,19)
InChIKeyNSLDQSFCTBXSAU-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.17
Rot. Bonds

About 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one (PubChem CID 54703200) has the molecular formula C12H7F3N2O2S and a molecular weight of 300.26 g/mol. Its IUPAC name is 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one.

Molecular Properties

Compound Name6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
PubChem CID54703200
Molecular FormulaC12H7F3N2O2S
Molecular Weight300.26 g/mol
Exact Mass300.02
IUPAC Name6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
SMILESCc1cc(C(F)(F)F)c2c(n1)sc1c(O)cc(=O)[nH]c12
InChIInChI=1S/C12H7F3N2O2S/c1-4-2-5(12(13,14)15)8-9-10(20-11(8)16-4)6(18)3-7(19)17-9/h2-3H,1H3,(H2,17,18,19)
InChIKeyNSLDQSFCTBXSAU-UHFFFAOYSA-N
XLogP3.17
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The IUPAC name of 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one (CID 54703200) is 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one.
What is the SMILES notation for 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The canonical SMILES for 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one is Cc1cc(C(F)(F)F)c2c(n1)sc1c(O)cc(=O)[nH]c12.
What is the InChIKey of 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The InChIKey is NSLDQSFCTBXSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O2S/c1-4-2-5(12(13,14)15)8-9-10(20-11(8)16-4)6(18)3-7(19)17-9/h2-3H,1H3,(H2,17,18,19).
What are the key properties of 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one has a molecular weight of 300.26 g/mol, XLogP of 3.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one is sourced from PubChem (CID 54703200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).