3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one

C21H15Cl2FN2O — CID 20854808

IUPAC3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccccc1Cl
InChIInChI=1S/C21H15Cl2FN2O/c22-17-8-4-1-5-13(17)12-26-20(15-6-2-3-7-16(15)21(26)27)25-14-9-10-19(24)18(23)11-14/h1-11,20,25H,12H2
InChIKeyMIMRKZGILNOLGN-UHFFFAOYSA-N
MW401.27 g/mol
LogP5.90
Rot. Bonds4

About 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one

3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 20854808) has the molecular formula C21H15Cl2FN2O and a molecular weight of 401.27 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
PubChem CID20854808
Molecular FormulaC21H15Cl2FN2O
Molecular Weight401.27 g/mol
Exact Mass400.05
IUPAC Name3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccccc1Cl
InChIInChI=1S/C21H15Cl2FN2O/c22-17-8-4-1-5-13(17)12-26-20(15-6-2-3-7-16(15)21(26)27)25-14-9-10-19(24)18(23)11-14/h1-11,20,25H,12H2
InChIKeyMIMRKZGILNOLGN-UHFFFAOYSA-N
XLogP5.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.27
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-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

2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one
CID 20854829
3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854822
(3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one
CID 92661011
2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one
CID 20854833
3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854834
2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one
CID 20854820
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818
2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
CID 20866710
(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one
CID 706007
3-(3-fluoroanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one
CID 20854779
N-[4-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]phenyl]acetamide
CID 46256528
2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one (CID 20854808) is 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccccc1Cl.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is MIMRKZGILNOLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O/c22-17-8-4-1-5-13(17)12-26-20(15-6-2-3-7-16(15)21(26)27)25-14-9-10-19(24)18(23)11-14/h1-11,20,25H,12H2.
What are the key properties of 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 401.27 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 20854808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).