6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

C19H16N4O — CID 58574559

IUPAC6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2ncc(C#Cc3ccccn3)cc2nc2n1CCCCC2
InChIInChI=1S/C19H16N4O/c24-19-18-16(22-17-7-2-1-5-11-23(17)19)12-14(13-21-18)8-9-15-6-3-4-10-20-15/h3-4,6,10,12-13H,1-2,5,7,11H2
InChIKeyVUFJXKBLJVTADI-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.31
Rot. Bonds

About 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 58574559) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
PubChem CID58574559
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2ncc(C#Cc3ccccn3)cc2nc2n1CCCCC2
InChIInChI=1S/C19H16N4O/c24-19-18-16(22-17-7-2-1-5-11-23(17)19)12-14(13-21-18)8-9-15-6-3-4-10-20-15/h3-4,6,10,12-13H,1-2,5,7,11H2
InChIKeyVUFJXKBLJVTADI-UHFFFAOYSA-N
XLogP2.31
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one with MolForge

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Related Compounds

N11-Ethyl-N5-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453307
N5-Methyl-N11-propyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453312
N11-Ethyl-2,3,N5-trimethyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453341
Dipyridodiazepinone deriv. 5
CID 463543
Dipyridodiazepinone deriv. 25
CID 463545
2-Ethyl-9-methyl-5-(pyrrolidin-1-yl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 463547
2-Ethyl-9,13-dimethyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470713
13-Benzyl-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470723
2-Ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470725
2-Ethyl-9-methyl-13-(3-phenylpropyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470726
2-Ethyl-9-methyl-13-[2-(pyridin-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470731
2-Ethyl-9-methyl-13-[2-(2-methylpyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470752

Frequently Asked Questions

What is the IUPAC name of 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 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) is 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is O=c1c2ncc(C#Cc3ccccn3)cc2nc2n1CCCCC2.
What is the InChIKey of 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is VUFJXKBLJVTADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c24-19-18-16(22-17-7-2-1-5-11-23(17)19)12-14(13-21-18)8-9-15-6-3-4-10-20-15/h3-4,6,10,12-13H,1-2,5,7,11H2.
What are the key properties of 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 316.36 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 58574559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).