11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H9F3N6O — CID 66498985

IUPAC11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2nnc3nc(C(F)(F)F)nn3c2ccn1-c1cccc2ccccc12
InChIInChI=1S/C18H9F3N6O/c19-18(20,21)16-22-17-24-23-14-13(27(17)25-16)8-9-26(15(14)28)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H
InChIKeyQYNHGKCRDIEIBT-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.00
Rot. Bonds1

About 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66498985) has the molecular formula C18H9F3N6O and a molecular weight of 382.31 g/mol. Its IUPAC name is 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66498985
Molecular FormulaC18H9F3N6O
Molecular Weight382.31 g/mol
Exact Mass382.08
IUPAC Name11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2nnc3nc(C(F)(F)F)nn3c2ccn1-c1cccc2ccccc12
InChIInChI=1S/C18H9F3N6O/c19-18(20,21)16-22-17-24-23-14-13(27(17)25-16)8-9-26(15(14)28)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H
InChIKeyQYNHGKCRDIEIBT-UHFFFAOYSA-N
XLogP3.00
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

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CID 1069832
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CID 25239759
7-(3,4-dimethylphenyl)-2-ethylpyrido[4,3-e][1,2,4]triazolo[5,1-c][1,2,4]triazin-6(7H)-one
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7-(4-ethylphenyl)pyrido[4,3-e][1,2,4]triazolo[5,1-c][1,2,4]triazin-6(7H)-one
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Frequently Asked Questions

What is the IUPAC name of 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66498985) is 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2nnc3nc(C(F)(F)F)nn3c2ccn1-c1cccc2ccccc12.
What is the InChIKey of 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is QYNHGKCRDIEIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N6O/c19-18(20,21)16-22-17-24-23-14-13(27(17)25-16)8-9-26(15(14)28)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H.
What are the key properties of 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 382.31 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-naphthalen-1-yl-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66498985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).