4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H10F3N5O — CID 38021810

IUPAC4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(-c4cccc(C(F)(F)F)c4)ccc3n2n1
InChIInChI=1S/C16H10F3N5O/c1-9-21-15-20-8-12-13(24(15)22-9)5-6-23(14(12)25)11-4-2-3-10(7-11)16(17,18)19/h2-8H,1H3
InChIKeyOVRDDZOBYRLIAC-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.76
Rot. Bonds1

About 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 38021810) has the molecular formula C16H10F3N5O and a molecular weight of 345.28 g/mol. Its IUPAC name is 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID38021810
Molecular FormulaC16H10F3N5O
Molecular Weight345.28 g/mol
Exact Mass345.08
IUPAC Name4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(-c4cccc(C(F)(F)F)c4)ccc3n2n1
InChIInChI=1S/C16H10F3N5O/c1-9-21-15-20-8-12-13(24(15)22-9)5-6-23(14(12)25)11-4-2-3-10(7-11)16(17,18)19/h2-8H,1H3
InChIKeyOVRDDZOBYRLIAC-UHFFFAOYSA-N
XLogP2.76
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 38021810) is 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2ncc3c(=O)n(-c4cccc(C(F)(F)F)c4)ccc3n2n1.
What is the InChIKey of 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is OVRDDZOBYRLIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O/c1-9-21-15-20-8-12-13(24(15)22-9)5-6-23(14(12)25)11-4-2-3-10(7-11)16(17,18)19/h2-8H,1H3.
What are the key properties of 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 345.28 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-[3-(trifluoromethyl)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 38021810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).