5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one

C21H17FN2O — CID 53252015

IUPAC5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
SMILESO=c1c2c(nc3cc(C#Cc4ccc(F)cc4)ccn13)CCCCC2
InChIInChI=1S/C21H17FN2O/c22-17-10-8-15(9-11-17)6-7-16-12-13-24-20(14-16)23-19-5-3-1-2-4-18(19)21(24)25/h8-14H,1-5H2
InChIKeyBZIZUQIATKAHAC-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.50
Rot. Bonds

About 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one

5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 53252015) has the molecular formula C21H17FN2O and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
PubChem CID53252015
Molecular FormulaC21H17FN2O
Molecular Weight332.38 g/mol
Exact Mass332.13
IUPAC Name5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
SMILESO=c1c2c(nc3cc(C#Cc4ccc(F)cc4)ccn13)CCCCC2
InChIInChI=1S/C21H17FN2O/c22-17-10-8-15(9-11-17)6-7-16-12-13-24-20(14-16)23-19-5-3-1-2-4-18(19)21(24)25/h8-14H,1-5H2
InChIKeyBZIZUQIATKAHAC-UHFFFAOYSA-N
XLogP3.50
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one (CID 53252015) is 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one is O=c1c2c(nc3cc(C#Cc4ccc(F)cc4)ccn13)CCCCC2.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is BZIZUQIATKAHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O/c22-17-10-8-15(9-11-17)6-7-16-12-13-24-20(14-16)23-19-5-3-1-2-4-18(19)21(24)25/h8-14H,1-5H2.
What are the key properties of 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 332.38 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethynyl]-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 53252015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).