13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one

C20H15F3N4O — CID 134243580

IUPAC13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one
SMILESCC1(C(F)(F)F)CCc2nc3cc(C#Cc4ccccn4)cnc3c(=O)n2C1
InChIInChI=1S/C20H15F3N4O/c1-19(20(21,22)23)8-7-16-26-15-10-13(5-6-14-4-2-3-9-24-14)11-25-17(15)18(28)27(16)12-19/h2-4,9-11H,7-8,12H2,1H3
InChIKeyFMACABKAPFELMK-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.10
Rot. Bonds

About 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one

13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one (PubChem CID 134243580) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one
PubChem CID134243580
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one
SMILESCC1(C(F)(F)F)CCc2nc3cc(C#Cc4ccccn4)cnc3c(=O)n2C1
InChIInChI=1S/C20H15F3N4O/c1-19(20(21,22)23)8-7-16-26-15-10-13(5-6-14-4-2-3-9-24-14)11-25-17(15)18(28)27(16)12-19/h2-4,9-11H,7-8,12H2,1H3
InChIKeyFMACABKAPFELMK-UHFFFAOYSA-N
XLogP3.10
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one with MolForge

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Related Compounds

6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574559
5-(2-fluoropropan-2-yl)-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
CID 134237901
(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90250241
1-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 58574432
6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 71112717
8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90249508
1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one
CID 71488669
(8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
CID 67260801
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574855
3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 71112870
13,13-difluoro-12-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;13,13-difluoro-14-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one;3-fluoro-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-1,3-dihydropyrrolo[2,1-b]quinazolin-9-one;2-(fluoromethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-(2-fluoropropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-methyl-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 158461680
7-methyl-3-(2-pyridin-2-ylethynyl)-7,8-dihydro-6H-pyrrolo[2,1-g][1,7]naphthyridin-10-one
CID 134237914

Frequently Asked Questions

What is the IUPAC name of 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one (CID 134243580) is 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one is CC1(C(F)(F)F)CCc2nc3cc(C#Cc4ccccn4)cnc3c(=O)n2C1.
What is the InChIKey of 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is FMACABKAPFELMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-19(20(21,22)23)8-7-16-26-15-10-13(5-6-14-4-2-3-9-24-14)11-25-17(15)18(28)27(16)12-19/h2-4,9-11H,7-8,12H2,1H3.
What are the key properties of 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one?
13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 384.36 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 134243580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).