7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde

C13H12FNO2 — CID 15096085

IUPAC7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde
SMILESCN1CCc2c(F)ccc3oc(C=O)c(c23)C1
InChIInChI=1S/C13H12FNO2/c1-15-5-4-8-10(14)2-3-11-13(8)9(6-15)12(7-16)17-11/h2-3,7H,4-6H2,1H3
InChIKeyUARKIGAVYRKIBZ-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.37
Rot. Bonds1

About 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde

7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde (PubChem CID 15096085) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde
PubChem CID15096085
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde
SMILESCN1CCc2c(F)ccc3oc(C=O)c(c23)C1
InChIInChI=1S/C13H12FNO2/c1-15-5-4-8-10(14)2-3-11-13(8)9(6-15)12(7-16)17-11/h2-3,7H,4-6H2,1H3
InChIKeyUARKIGAVYRKIBZ-UHFFFAOYSA-N
XLogP2.37
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde?
The IUPAC name of 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde (CID 15096085) is 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde.
What is the SMILES notation for 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde?
The canonical SMILES for 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde is CN1CCc2c(F)ccc3oc(C=O)c(c23)C1.
What is the InChIKey of 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde?
The InChIKey is UARKIGAVYRKIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-15-5-4-8-10(14)2-3-11-13(8)9(6-15)12(7-16)17-11/h2-3,7H,4-6H2,1H3.
What are the key properties of 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde?
7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde has a molecular weight of 233.24 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbaldehyde is sourced from PubChem (CID 15096085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).