(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C21H27FN2O — CID 2974686

IUPAC(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESC=C1C2(C(=O)N3CCN(c4ccccc4F)CC3)CCC(C2)C1(C)C
InChIInChI=1S/C21H27FN2O/c1-15-20(2,3)16-8-9-21(15,14-16)19(25)24-12-10-23(11-13-24)18-7-5-4-6-17(18)22/h4-7,16H,1,8-14H2,2-3H3
InChIKeyYRJWXTZABCETEJ-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.86
Rot. Bonds2

About (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 2974686) has the molecular formula C21H27FN2O and a molecular weight of 342.46 g/mol. Its IUPAC name is (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID2974686
Molecular FormulaC21H27FN2O
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESC=C1C2(C(=O)N3CCN(c4ccccc4F)CC3)CCC(C2)C1(C)C
InChIInChI=1S/C21H27FN2O/c1-15-20(2,3)16-8-9-21(15,14-16)19(25)24-12-10-23(11-13-24)18-7-5-4-6-17(18)22/h4-7,16H,1,8-14H2,2-3H3
InChIKeyYRJWXTZABCETEJ-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone 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-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 2974686) is (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is C=C1C2(C(=O)N3CCN(c4ccccc4F)CC3)CCC(C2)C1(C)C.
What is the InChIKey of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is YRJWXTZABCETEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O/c1-15-20(2,3)16-8-9-21(15,14-16)19(25)24-12-10-23(11-13-24)18-7-5-4-6-17(18)22/h4-7,16H,1,8-14H2,2-3H3.
What are the key properties of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 342.46 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2974686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).