11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H9ClF3N5O — CID 66496374

IUPAC11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncnn2c2ccn(-c3ccc(Cl)c(C(F)(F)F)c3)c(=O)c12
InChIInChI=1S/C16H9ClF3N5O/c1-8-13-12(25-15(23-8)21-7-22-25)4-5-24(14(13)26)9-2-3-11(17)10(6-9)16(18,19)20/h2-7H,1H3
InChIKeyXHWIPUPMVRMOMA-UHFFFAOYSA-N
MW379.73 g/mol
LogP3.41
Rot. Bonds1

About 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496374) has the molecular formula C16H9ClF3N5O and a molecular weight of 379.73 g/mol. Its IUPAC name is 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496374
Molecular FormulaC16H9ClF3N5O
Molecular Weight379.73 g/mol
Exact Mass379.04
IUPAC Name11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncnn2c2ccn(-c3ccc(Cl)c(C(F)(F)F)c3)c(=O)c12
InChIInChI=1S/C16H9ClF3N5O/c1-8-13-12(25-15(23-8)21-7-22-25)4-5-24(14(13)26)9-2-3-11(17)10(6-9)16(18,19)20/h2-7H,1H3
InChIKeyXHWIPUPMVRMOMA-UHFFFAOYSA-N
XLogP3.41
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-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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Related Compounds

11-[4-chloro-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 25251779
11-(3-fluorophenyl)-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496450
11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496102
8-methyl-11-(2-oxo-1H-pyridin-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56921419
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 7416167
11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864349
11-(furan-2-ylmethyl)-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496100
8-methyl-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66489393
11-(4-ethoxyphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496415
8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 30466287
methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56922247
1-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 31196241

Frequently Asked Questions

What is the IUPAC name of 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-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 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496374) is 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-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 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-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 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2ncnn2c2ccn(-c3ccc(Cl)c(C(F)(F)F)c3)c(=O)c12.
What is the InChIKey of 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is XHWIPUPMVRMOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5O/c1-8-13-12(25-15(23-8)21-7-22-25)4-5-24(14(13)26)9-2-3-11(17)10(6-9)16(18,19)20/h2-7H,1H3.
What are the key properties of 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-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 379.73 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-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 66496374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).