6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one

C17H12FNO2 — CID 132529984

IUPAC6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one
SMILESO=c1[nH]c2cccc3c2c(c1-c1ccc(F)cc1)CCO3
InChIInChI=1S/C17H12FNO2/c18-11-6-4-10(5-7-11)15-12-8-9-21-14-3-1-2-13(16(12)14)19-17(15)20/h1-7H,8-9H2,(H,19,20)
InChIKeyOXHFYMPUIQBMCD-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.27
Rot. Bonds1

About 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one

6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one (PubChem CID 132529984) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one
PubChem CID132529984
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one
SMILESO=c1[nH]c2cccc3c2c(c1-c1ccc(F)cc1)CCO3
InChIInChI=1S/C17H12FNO2/c18-11-6-4-10(5-7-11)15-12-8-9-21-14-3-1-2-13(16(12)14)19-17(15)20/h1-7H,8-9H2,(H,19,20)
InChIKeyOXHFYMPUIQBMCD-UHFFFAOYSA-N
XLogP3.27
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one?
The IUPAC name of 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one (CID 132529984) is 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one is O=c1[nH]c2cccc3c2c(c1-c1ccc(F)cc1)CCO3.
What is the InChIKey of 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one?
The InChIKey is OXHFYMPUIQBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2/c18-11-6-4-10(5-7-11)15-12-8-9-21-14-3-1-2-13(16(12)14)19-17(15)20/h1-7H,8-9H2,(H,19,20).
What are the key properties of 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one?
6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one has a molecular weight of 281.29 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-7-one is sourced from PubChem (CID 132529984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).