2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C18H16ClNO3 — CID 71553199

IUPAC2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccccc2)C1CCl
InChIInChI=1S/C18H16ClNO3/c19-10-15-16(18(22)23)13-8-4-5-9-14(13)17(21)20(15)11-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2,(H,22,23)
InChIKeyNFSAUNFEIFRRCP-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.12
Rot. Bonds4

About 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 71553199) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID71553199
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccccc2)C1CCl
InChIInChI=1S/C18H16ClNO3/c19-10-15-16(18(22)23)13-8-4-5-9-14(13)17(21)20(15)11-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2,(H,22,23)
InChIKeyNFSAUNFEIFRRCP-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 101169186
2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457512
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one
CID 101083792
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813116
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813254
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
2-benzyl-N-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 44552144

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 71553199) is 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2ccccc2)C1CCl.
What is the InChIKey of 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is NFSAUNFEIFRRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-10-15-16(18(22)23)13-8-4-5-9-14(13)17(21)20(15)11-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2,(H,22,23).
What are the key properties of 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 329.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(chloromethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 71553199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).