(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C21H20ClFN2O4 — CID 2559806

IUPAC(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H20ClFN2O4/c1-24(12-15-16(22)3-2-4-17(15)23)21(27)13-9-20(26)25(11-13)14-5-6-18-19(10-14)29-8-7-28-18/h2-6,10,13H,7-9,11-12H2,1H3/t13-/m1/s1
InChIKeyIIOORXDPJRANHC-CYBMUJFWSA-N
MW418.85 g/mol
LogP3.26
Rot. Bonds4

About (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 2559806) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID2559806
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H20ClFN2O4/c1-24(12-15-16(22)3-2-4-17(15)23)21(27)13-9-20(26)25(11-13)14-5-6-18-19(10-14)29-8-7-28-18/h2-6,10,13H,7-9,11-12H2,1H3/t13-/m1/s1
InChIKeyIIOORXDPJRANHC-CYBMUJFWSA-N
XLogP3.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide 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

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30253438
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43048889
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46587179
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 24552147
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55980123
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30796584
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
N-(cyclohexylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46548801
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55581832
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3,4-dimethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55573840
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136835342
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 24525289

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 2559806) is (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(Cc1c(F)cccc1Cl)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IIOORXDPJRANHC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-24(12-15-16(22)3-2-4-17(15)23)21(27)13-9-20(26)25(11-13)14-5-6-18-19(10-14)29-8-7-28-18/h2-6,10,13H,7-9,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 418.85 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2559806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).