11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C16H12FN3O2 — CID 139312937

IUPAC11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(C#Cc2cccc(F)c2)cc2n1CC1COCN21
InChIInChI=1S/C16H12FN3O2/c17-12-3-1-2-11(6-12)4-5-13-7-15-19(16(21)18-13)8-14-9-22-10-20(14)15/h1-3,6-7,14H,8-10H2
InChIKeyYGPMCIZCNNXEPX-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.96
Rot. Bonds

About 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 139312937) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID139312937
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(C#Cc2cccc(F)c2)cc2n1CC1COCN21
InChIInChI=1S/C16H12FN3O2/c17-12-3-1-2-11(6-12)4-5-13-7-15-19(16(21)18-13)8-14-9-22-10-20(14)15/h1-3,6-7,14H,8-10H2
InChIKeyYGPMCIZCNNXEPX-UHFFFAOYSA-N
XLogP0.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 139312937) is 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is O=c1nc(C#Cc2cccc(F)c2)cc2n1CC1COCN21.
What is the InChIKey of 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is YGPMCIZCNNXEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c17-12-3-1-2-11(6-12)4-5-13-7-15-19(16(21)18-13)8-14-9-22-10-20(14)15/h1-3,6-7,14H,8-10H2.
What are the key properties of 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 297.29 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 139312937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).