5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one

C21H14F2N2O2S — CID 167531282

IUPAC5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
SMILESCc1csc2nc3c(c(=O)n12)CC(c1ccc(F)cc1)(c1ccc(F)cc1)O3
InChIInChI=1S/C21H14F2N2O2S/c1-12-11-28-20-24-18-17(19(26)25(12)20)10-21(27-18,13-2-6-15(22)7-3-13)14-4-8-16(23)9-5-14/h2-9,11H,10H2,1H3
InChIKeyXFTKEEYZFNFXTR-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.22
Rot. Bonds2

About 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one

5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one (PubChem CID 167531282) has the molecular formula C21H14F2N2O2S and a molecular weight of 396.42 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
PubChem CID167531282
Molecular FormulaC21H14F2N2O2S
Molecular Weight396.42 g/mol
Exact Mass396.07
IUPAC Name5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one
SMILESCc1csc2nc3c(c(=O)n12)CC(c1ccc(F)cc1)(c1ccc(F)cc1)O3
InChIInChI=1S/C21H14F2N2O2S/c1-12-11-28-20-24-18-17(19(26)25(12)20)10-21(27-18,13-2-6-15(22)7-3-13)14-4-8-16(23)9-5-14/h2-9,11H,10H2,1H3
InChIKeyXFTKEEYZFNFXTR-UHFFFAOYSA-N
XLogP4.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one (CID 167531282) is 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one is Cc1csc2nc3c(c(=O)n12)CC(c1ccc(F)cc1)(c1ccc(F)cc1)O3.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
The InChIKey is XFTKEEYZFNFXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O2S/c1-12-11-28-20-24-18-17(19(26)25(12)20)10-21(27-18,13-2-6-15(22)7-3-13)14-4-8-16(23)9-5-14/h2-9,11H,10H2,1H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one?
5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one has a molecular weight of 396.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-12-methyl-6-oxa-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8,11-trien-2-one is sourced from PubChem (CID 167531282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).