3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one

C23H28FNO — CID 57265321

IUPAC3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one
SMILESCC1(C)C2CCC(CC3(CCC(=O)c4ccc(F)cc4)C=CC=N3)C1C2
InChIInChI=1S/C23H28FNO/c1-22(2)18-7-4-17(20(22)14-18)15-23(11-3-13-25-23)12-10-21(26)16-5-8-19(24)9-6-16/h3,5-6,8-9,11,13,17-18,20H,4,7,10,12,14-15H2,1-2H3
InChIKeyFAJRGHZLGIBBTC-UHFFFAOYSA-N
MW353.48 g/mol
LogP5.63
Rot. Bonds6

About 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one

3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one (PubChem CID 57265321) has the molecular formula C23H28FNO and a molecular weight of 353.48 g/mol. Its IUPAC name is 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one
PubChem CID57265321
Molecular FormulaC23H28FNO
Molecular Weight353.48 g/mol
Exact Mass353.22
IUPAC Name3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one
SMILESCC1(C)C2CCC(CC3(CCC(=O)c4ccc(F)cc4)C=CC=N3)C1C2
InChIInChI=1S/C23H28FNO/c1-22(2)18-7-4-17(20(22)14-18)15-23(11-3-13-25-23)12-10-21(26)16-5-8-19(24)9-6-16/h3,5-6,8-9,11,13,17-18,20H,4,7,10,12,14-15H2,1-2H3
InChIKeyFAJRGHZLGIBBTC-UHFFFAOYSA-N
XLogP5.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,4-Difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one
CID 56998488
1-(3,5-Difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one
CID 57138822
4-(4-Azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one
CID 26564
1,3-Bis(4-tert-butylphenyl)-2-(2-methylpyrrol-2-yl)propan-1-one
CID 57119227
3-(2-Benzyl-3-methylpyrrol-2-yl)-1-phenylpropan-1-one
CID 57178769
3-(4-Tert-butylphenyl)-2-(2-methylpyrrol-2-yl)-1-phenylpropan-1-one
CID 57247723
[2-Methyl-4-[3-(2-propylpyrrol-2-yl)phenyl]phenyl]-phenylmethanone
CID 91062110

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one (CID 57265321) is 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one is CC1(C)C2CCC(CC3(CCC(=O)c4ccc(F)cc4)C=CC=N3)C1C2.
What is the InChIKey of 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one?
The InChIKey is FAJRGHZLGIBBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO/c1-22(2)18-7-4-17(20(22)14-18)15-23(11-3-13-25-23)12-10-21(26)16-5-8-19(24)9-6-16/h3,5-6,8-9,11,13,17-18,20H,4,7,10,12,14-15H2,1-2H3.
What are the key properties of 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one?
3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one has a molecular weight of 353.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]pyrrol-2-yl]-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 57265321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).