(12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

C13H11F2NO — CID 21043915

IUPAC(12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
SMILESC[C@@H]1CCc2c(F)c(F)cc3c(=O)ccn1c23
InChIInChI=1S/C13H11F2NO/c1-7-2-3-8-12(15)10(14)6-9-11(17)4-5-16(7)13(8)9/h4-7H,2-3H2,1H3/t7-/m1/s1
InChIKeyFYUOUBBPSBVTKO-SSDOTTSWSA-N
MW235.23 g/mol
LogP2.79
Rot. Bonds

About (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

(12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one (PubChem CID 21043915) has the molecular formula C13H11F2NO and a molecular weight of 235.23 g/mol. Its IUPAC name is (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one.

Molecular Properties

Compound Name(12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
PubChem CID21043915
Molecular FormulaC13H11F2NO
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name(12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
SMILESC[C@@H]1CCc2c(F)c(F)cc3c(=O)ccn1c23
InChIInChI=1S/C13H11F2NO/c1-7-2-3-8-12(15)10(14)6-9-11(17)4-5-16(7)13(8)9/h4-7H,2-3H2,1H3/t7-/m1/s1
InChIKeyFYUOUBBPSBVTKO-SSDOTTSWSA-N
XLogP2.79
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The IUPAC name of (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one (CID 21043915) is (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one.
What is the SMILES notation for (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The canonical SMILES for (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one is C[C@@H]1CCc2c(F)c(F)cc3c(=O)ccn1c23.
What is the InChIKey of (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The InChIKey is FYUOUBBPSBVTKO-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11F2NO/c1-7-2-3-8-12(15)10(14)6-9-11(17)4-5-16(7)13(8)9/h4-7H,2-3H2,1H3/t7-/m1/s1.
What are the key properties of (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
(12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one has a molecular weight of 235.23 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7,8-difluoro-12-methyl-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one is sourced from PubChem (CID 21043915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).