3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione

C20H21ClFNO3 — CID 19425243

IUPAC3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione
SMILESCC1CCC2=CC1C(=O)N(c1cc(OC3CCCC3)c(Cl)cc1F)C2=O
InChIInChI=1S/C20H21ClFNO3/c1-11-6-7-12-8-14(11)20(25)23(19(12)24)17-10-18(15(21)9-16(17)22)26-13-4-2-3-5-13/h8-11,13-14H,2-7H2,1H3
InChIKeyZXNCKCIEKHXXNN-UHFFFAOYSA-N
MW377.84 g/mol
LogP4.65
Rot. Bonds3

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione (PubChem CID 19425243) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione
PubChem CID19425243
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione
SMILESCC1CCC2=CC1C(=O)N(c1cc(OC3CCCC3)c(Cl)cc1F)C2=O
InChIInChI=1S/C20H21ClFNO3/c1-11-6-7-12-8-14(11)20(25)23(19(12)24)17-10-18(15(21)9-16(17)22)26-13-4-2-3-5-13/h8-11,13-14H,2-7H2,1H3
InChIKeyZXNCKCIEKHXXNN-UHFFFAOYSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione 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-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione?
The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione (CID 19425243) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione.
What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione?
The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione is CC1CCC2=CC1C(=O)N(c1cc(OC3CCCC3)c(Cl)cc1F)C2=O.
What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione?
The InChIKey is ZXNCKCIEKHXXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-11-6-7-12-8-14(11)20(25)23(19(12)24)17-10-18(15(21)9-16(17)22)26-13-4-2-3-5-13/h8-11,13-14H,2-7H2,1H3.
What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione?
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione has a molecular weight of 377.84 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-6-methyl-3-azabicyclo[3.3.1]non-1(9)-ene-2,4-dione is sourced from PubChem (CID 19425243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).