3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C23H15Cl2F2NO3 — CID 139972548

IUPAC3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2cc(F)ccc2F)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2F2NO3/c24-13-5-7-17(18(25)10-13)21-20(23(30)31)15-3-1-2-4-16(15)22(29)28(21)11-12-9-14(26)6-8-19(12)27/h1-10,20-21H,11H2,(H,30,31)
InChIKeyDTRVLJHJWCEQEU-UHFFFAOYSA-N
MW462.28 g/mol
LogP5.84
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139972548) has the molecular formula C23H15Cl2F2NO3 and a molecular weight of 462.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139972548
Molecular FormulaC23H15Cl2F2NO3
Molecular Weight462.28 g/mol
Exact Mass461.04
IUPAC Name3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2cc(F)ccc2F)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2F2NO3/c24-13-5-7-17(18(25)10-13)21-20(23(30)31)15-3-1-2-4-16(15)22(29)28(21)11-12-9-14(26)6-8-19(12)27/h1-10,20-21H,11H2,(H,30,31)
InChIKeyDTRVLJHJWCEQEU-UHFFFAOYSA-N
XLogP5.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.28
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813116
3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972471
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 125369939
3-(4-bromophenyl)-2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972541
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478801
3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972578
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478569
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
3-(2,4-dichlorophenyl)-2-[(1S)-1-(4-methylphenyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972520
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478460

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139972548) is 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2cc(F)ccc2F)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is DTRVLJHJWCEQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F2NO3/c24-13-5-7-17(18(25)10-13)21-20(23(30)31)15-3-1-2-4-16(15)22(29)28(21)11-12-9-14(26)6-8-19(12)27/h1-10,20-21H,11H2,(H,30,31).
What are the key properties of 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 462.28 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139972548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).