11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C12H8F2N2O2S — CID 54675992

IUPAC11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCc1cc(C(F)F)nc2sc3c(O)cc(=O)[nH]c3c12
InChIInChI=1S/C12H8F2N2O2S/c1-4-2-5(11(13)14)15-12-8(4)9-10(19-12)6(17)3-7(18)16-9/h2-3,11H,1H3,(H2,16,17,18)
InChIKeyXOODPDRFXACZIM-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.09
Rot. Bonds1

About 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 54675992) has the molecular formula C12H8F2N2O2S and a molecular weight of 282.27 g/mol. Its IUPAC name is 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID54675992
Molecular FormulaC12H8F2N2O2S
Molecular Weight282.27 g/mol
Exact Mass282.03
IUPAC Name11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCc1cc(C(F)F)nc2sc3c(O)cc(=O)[nH]c3c12
InChIInChI=1S/C12H8F2N2O2S/c1-4-2-5(11(13)14)15-12-8(4)9-10(19-12)6(17)3-7(18)16-9/h2-3,11H,1H3,(H2,16,17,18)
InChIKeyXOODPDRFXACZIM-UHFFFAOYSA-N
XLogP3.09
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 54675992) is 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is Cc1cc(C(F)F)nc2sc3c(O)cc(=O)[nH]c3c12.
What is the InChIKey of 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is XOODPDRFXACZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2S/c1-4-2-5(11(13)14)15-12-8(4)9-10(19-12)6(17)3-7(18)16-9/h2-3,11H,1H3,(H2,16,17,18).
What are the key properties of 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 282.27 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(difluoromethyl)-6-hydroxy-13-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 54675992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).