(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one

C22H24ClFN2O3 — CID 26321183

IUPAC(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CCc1ccccc1F
InChIInChI=1S/C22H24ClFN2O3/c23-18-12-21-20(28-14-29-21)11-16(18)13-25-9-7-17-5-6-22(27)26(17)10-8-15-3-1-2-4-19(15)24/h1-4,11-12,17,25H,5-10,13-14H2/t17-/m1/s1
InChIKeyRSLFTPMNDYTWIQ-QGZVFWFLSA-N
MW418.90 g/mol
LogP3.92
Rot. Bonds8

About (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one

(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 26321183) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID26321183
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CCc1ccccc1F
InChIInChI=1S/C22H24ClFN2O3/c23-18-12-21-20(28-14-29-21)11-16(18)13-25-9-7-17-5-6-22(27)26(17)10-8-15-3-1-2-4-19(15)24/h1-4,11-12,17,25H,5-10,13-14H2/t17-/m1/s1
InChIKeyRSLFTPMNDYTWIQ-QGZVFWFLSA-N
XLogP3.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one 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 (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one (CID 26321183) is (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one is O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CCc1ccccc1F.
What is the InChIKey of (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is RSLFTPMNDYTWIQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c23-18-12-21-20(28-14-29-21)11-16(18)13-25-9-7-17-5-6-22(27)26(17)10-8-15-3-1-2-4-19(15)24/h1-4,11-12,17,25H,5-10,13-14H2/t17-/m1/s1.
What are the key properties of (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one?
(5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 418.90 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 26321183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).