2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone

C24H21ClFNO2 — CID 159718626

IUPAC2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)C1=Cc2cc3c(cc2C1)CN=C3C1CCOCC1
InChIInChI=1S/C24H21ClFNO2/c25-21-7-14(1-2-22(21)26)8-23(28)18-9-16-11-19-13-27-24(15-3-5-29-6-4-15)20(19)12-17(16)10-18/h1-2,7,10-12,15H,3-6,8-9,13H2
InChIKeyICRDNYDHZIQZQW-UHFFFAOYSA-N
MW409.89 g/mol
LogP4.96
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone

2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone (PubChem CID 159718626) has the molecular formula C24H21ClFNO2 and a molecular weight of 409.89 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone
PubChem CID159718626
Molecular FormulaC24H21ClFNO2
Molecular Weight409.89 g/mol
Exact Mass409.12
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone
SMILESO=C(Cc1ccc(F)c(Cl)c1)C1=Cc2cc3c(cc2C1)CN=C3C1CCOCC1
InChIInChI=1S/C24H21ClFNO2/c25-21-7-14(1-2-22(21)26)8-23(28)18-9-16-11-19-13-27-24(15-3-5-29-6-4-15)20(19)12-17(16)10-18/h1-2,7,10-12,15H,3-6,8-9,13H2
InChIKeyICRDNYDHZIQZQW-UHFFFAOYSA-N
XLogP4.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone 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 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone (CID 159718626) is 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone is O=C(Cc1ccc(F)c(Cl)c1)C1=Cc2cc3c(cc2C1)CN=C3C1CCOCC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone?
The InChIKey is ICRDNYDHZIQZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO2/c25-21-7-14(1-2-22(21)26)8-23(28)18-9-16-11-19-13-27-24(15-3-5-29-6-4-15)20(19)12-17(16)10-18/h1-2,7,10-12,15H,3-6,8-9,13H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone?
2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone has a molecular weight of 409.89 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-[1-(oxan-4-yl)-3,5-dihydrocyclopenta[f]isoindol-6-yl]ethanone is sourced from PubChem (CID 159718626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).