6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde

C12H9FN2O3 — CID 169152736

IUPAC6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
SMILESCC1COc2c(F)cnc3c(=O)c(C=O)cn1c23
InChIInChI=1S/C12H9FN2O3/c1-6-5-18-12-8(13)2-14-9-10(12)15(6)3-7(4-16)11(9)17/h2-4,6H,5H2,1H3
InChIKeyFJQCCPLORXRAEW-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.30
Rot. Bonds1

About 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde

6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde (PubChem CID 169152736) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
PubChem CID169152736
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
SMILESCC1COc2c(F)cnc3c(=O)c(C=O)cn1c23
InChIInChI=1S/C12H9FN2O3/c1-6-5-18-12-8(13)2-14-9-10(12)15(6)3-7(4-16)11(9)17/h2-4,6H,5H2,1H3
InChIKeyFJQCCPLORXRAEW-UHFFFAOYSA-N
XLogP1.30
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
The IUPAC name of 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde (CID 169152736) is 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde.
What is the SMILES notation for 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
The canonical SMILES for 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde is CC1COc2c(F)cnc3c(=O)c(C=O)cn1c23.
What is the InChIKey of 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
The InChIKey is FJQCCPLORXRAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-6-5-18-12-8(13)2-14-9-10(12)15(6)3-7(4-16)11(9)17/h2-4,6H,5H2,1H3.
What are the key properties of 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde?
6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde has a molecular weight of 248.21 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-10-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde is sourced from PubChem (CID 169152736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).