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

C20H17FN4O — CID 134237901

IUPAC5-(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
SMILESCC(C)(F)C1Cc2nc3cc(C#Cc4ccccn4)cnc3c(=O)n2C1
InChIInChI=1S/C20H17FN4O/c1-20(2,21)14-10-17-24-16-9-13(6-7-15-5-3-4-8-22-15)11-23-18(16)19(26)25(17)12-14/h3-5,8-9,11,14H,10,12H2,1-2H3
InChIKeyMDYFNBZJMCVXRI-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.51
Rot. Bonds1

About 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

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 (PubChem CID 134237901) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID134237901
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name5-(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
SMILESCC(C)(F)C1Cc2nc3cc(C#Cc4ccccn4)cnc3c(=O)n2C1
InChIInChI=1S/C20H17FN4O/c1-20(2,21)14-10-17-24-16-9-13(6-7-15-5-3-4-8-22-15)11-23-18(16)19(26)25(17)12-14/h3-5,8-9,11,14H,10,12H2,1-2H3
InChIKeyMDYFNBZJMCVXRI-UHFFFAOYSA-N
XLogP2.51
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
7-methyl-3-(2-pyridin-2-ylethynyl)-7,8-dihydro-6H-pyrrolo[2,1-g][1,7]naphthyridin-10-one
CID 134237914
2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 162124304
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
9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile
CID 71112608
2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 71112615
8-hydroxy-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 58574163
6-methyl-14-(2-pyridin-2-ylethynyl)-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one
CID 123860500
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574855
10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 159666709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(F)C1Cc2nc3cc(C#Cc4ccccn4)cnc3c(=O)n2C1.
What is the InChIKey of 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?
The InChIKey is MDYFNBZJMCVXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c1-20(2,21)14-10-17-24-16-9-13(6-7-15-5-3-4-8-22-15)11-23-18(16)19(26)25(17)12-14/h3-5,8-9,11,14H,10,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 348.38 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134237901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).