3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C12H11F2NO — CID 177388522

IUPAC3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1cc2c3c(c1)C(F)(F)C(=O)N3CCC2
InChIInChI=1S/C12H11F2NO/c1-7-5-8-3-2-4-15-10(8)9(6-7)12(13,14)11(15)16/h5-6H,2-4H2,1H3
InChIKeyKMGXPRPWVURBIQ-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.38
Rot. Bonds

About 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 177388522) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID177388522
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1cc2c3c(c1)C(F)(F)C(=O)N3CCC2
InChIInChI=1S/C12H11F2NO/c1-7-5-8-3-2-4-15-10(8)9(6-7)12(13,14)11(15)16/h5-6H,2-4H2,1H3
InChIKeyKMGXPRPWVURBIQ-UHFFFAOYSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 177388522) is 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is Cc1cc2c3c(c1)C(F)(F)C(=O)N3CCC2.
What is the InChIKey of 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is KMGXPRPWVURBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-7-5-8-3-2-4-15-10(8)9(6-7)12(13,14)11(15)16/h5-6H,2-4H2,1H3.
What are the key properties of 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 223.22 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 177388522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).