8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C19H11ClFNO2 — CID 102052813

IUPAC8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESO=c1ccc2c(Cl)cc(C#Cc3ccc(F)cc3)c3c2n1CCO3
InChIInChI=1S/C19H11ClFNO2/c20-16-11-13(4-1-12-2-5-14(21)6-3-12)19-18-15(16)7-8-17(23)22(18)9-10-24-19/h2-3,5-8,11H,9-10H2
InChIKeyLJESNUUKBWPIDY-UHFFFAOYSA-N
MW339.75 g/mol
LogP3.59
Rot. Bonds

About 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 102052813) has the molecular formula C19H11ClFNO2 and a molecular weight of 339.75 g/mol. Its IUPAC name is 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

Compound Name8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
PubChem CID102052813
Molecular FormulaC19H11ClFNO2
Molecular Weight339.75 g/mol
Exact Mass339.05
IUPAC Name8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESO=c1ccc2c(Cl)cc(C#Cc3ccc(F)cc3)c3c2n1CCO3
InChIInChI=1S/C19H11ClFNO2/c20-16-11-13(4-1-12-2-5-14(21)6-3-12)19-18-15(16)7-8-17(23)22(18)9-10-24-19/h2-3,5-8,11H,9-10H2
InChIKeyLJESNUUKBWPIDY-UHFFFAOYSA-N
XLogP3.59
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The IUPAC name of 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 102052813) is 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.
What is the SMILES notation for 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The canonical SMILES for 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is O=c1ccc2c(Cl)cc(C#Cc3ccc(F)cc3)c3c2n1CCO3.
What is the InChIKey of 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The InChIKey is LJESNUUKBWPIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFNO2/c20-16-11-13(4-1-12-2-5-14(21)6-3-12)19-18-15(16)7-8-17(23)22(18)9-10-24-19/h2-3,5-8,11H,9-10H2.
What are the key properties of 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 339.75 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[2-(4-fluorophenyl)ethynyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 102052813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).