13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one

C21H19N3O — CID 53252018

IUPAC13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
SMILESCC1CCc2nc3cc(C#Cc4ccccn4)ccn3c(=O)c2CC1
InChIInChI=1S/C21H19N3O/c1-15-5-9-18-19(10-6-15)23-20-14-16(11-13-24(20)21(18)25)7-8-17-4-2-3-12-22-17/h2-4,11-15H,5-6,9-10H2,1H3
InChIKeyOLFBNQZUSXQIOA-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.00
Rot. Bonds

About 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one

13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 53252018) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
PubChem CID53252018
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
SMILESCC1CCc2nc3cc(C#Cc4ccccn4)ccn3c(=O)c2CC1
InChIInChI=1S/C21H19N3O/c1-15-5-9-18-19(10-6-15)23-20-14-16(11-13-24(20)21(18)25)7-8-17-4-2-3-12-22-17/h2-4,11-15H,5-6,9-10H2,1H3
InChIKeyOLFBNQZUSXQIOA-UHFFFAOYSA-N
XLogP3.00
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one (CID 53252018) is 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one is CC1CCc2nc3cc(C#Cc4ccccn4)ccn3c(=O)c2CC1.
What is the InChIKey of 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is OLFBNQZUSXQIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-15-5-9-18-19(10-6-15)23-20-14-16(11-13-24(20)21(18)25)7-8-17-4-2-3-12-22-17/h2-4,11-15H,5-6,9-10H2,1H3.
What are the key properties of 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 329.40 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 53252018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).