(1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

C18H19FN2O — CID 942813

IUPAC(1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESC[C@]12CC[C@@H]3C[C@@]1(C#N)N(C(=O)c1ccccc1F)C[C@@]32C
InChIInChI=1S/C18H19FN2O/c1-16-11-21(15(22)13-5-3-4-6-14(13)19)18(10-20)9-12(16)7-8-17(16,18)2/h3-6,12H,7-9,11H2,1-2H3/t12-,16+,17-,18+/m1/s1
InChIKeyYAILYRXPNDLNJT-IUHNQTRMSA-N
MW298.36 g/mol
LogP3.37
Rot. Bonds1

About (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

(1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (PubChem CID 942813) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.

Molecular Properties

Compound Name(1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
PubChem CID942813
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name(1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESC[C@]12CC[C@@H]3C[C@@]1(C#N)N(C(=O)c1ccccc1F)C[C@@]32C
InChIInChI=1S/C18H19FN2O/c1-16-11-21(15(22)13-5-3-4-6-14(13)19)18(10-20)9-12(16)7-8-17(16,18)2/h3-6,12H,7-9,11H2,1-2H3/t12-,16+,17-,18+/m1/s1
InChIKeyYAILYRXPNDLNJT-IUHNQTRMSA-N
XLogP3.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile 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 (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The IUPAC name of (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (CID 942813) is (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.
What is the SMILES notation for (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The canonical SMILES for (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is C[C@]12CC[C@@H]3C[C@@]1(C#N)N(C(=O)c1ccccc1F)C[C@@]32C.
What is the InChIKey of (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The InChIKey is YAILYRXPNDLNJT-IUHNQTRMSA-N. The full InChI is InChI=1S/C18H19FN2O/c1-16-11-21(15(22)13-5-3-4-6-14(13)19)18(10-20)9-12(16)7-8-17(16,18)2/h3-6,12H,7-9,11H2,1-2H3/t12-,16+,17-,18+/m1/s1.
What are the key properties of (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
(1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile has a molecular weight of 298.36 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7R)-4-(2-fluorobenzoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is sourced from PubChem (CID 942813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).