4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C23H14F3N3O2 — CID 102397276

IUPAC4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2c3c(C(F)(F)F)cc(-c4ccccc4)nc3n(-c3ccccc3)c2c(=O)o1
InChIInChI=1S/C23H14F3N3O2/c1-13-27-19-18-16(23(24,25)26)12-17(14-8-4-2-5-9-14)28-21(18)29(20(19)22(30)31-13)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyPUDDBXGSLYZKNT-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.52
Rot. Bonds2

About 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 102397276) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID102397276
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2c3c(C(F)(F)F)cc(-c4ccccc4)nc3n(-c3ccccc3)c2c(=O)o1
InChIInChI=1S/C23H14F3N3O2/c1-13-27-19-18-16(23(24,25)26)12-17(14-8-4-2-5-9-14)28-21(18)29(20(19)22(30)31-13)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyPUDDBXGSLYZKNT-UHFFFAOYSA-N
XLogP5.52
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 102397276) is 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1nc2c3c(C(F)(F)F)cc(-c4ccccc4)nc3n(-c3ccccc3)c2c(=O)o1.
What is the InChIKey of 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is PUDDBXGSLYZKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c1-13-27-19-18-16(23(24,25)26)12-17(14-8-4-2-5-9-14)28-21(18)29(20(19)22(30)31-13)15-10-6-3-7-11-15/h2-12H,1H3.
What are the key properties of 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 421.38 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8,11-diphenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 102397276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).