4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one

C23H17ClN2O2 — CID 4081221

IUPAC4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/Cc2ccccc2)c(O)n1-c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O2/c24-20-12-6-7-13-21(20)26-22(27)18-11-5-4-10-17(18)19(23(26)28)15-25-14-16-8-2-1-3-9-16/h1-13,15,28H,14H2/b25-15+
InChIKeyRGXAJVPUIYIWGS-MFKUBSTISA-N
MW388.85 g/mol
LogP4.97
Rot. Bonds4

About 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one

4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 4081221) has the molecular formula C23H17ClN2O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
PubChem CID4081221
Molecular FormulaC23H17ClN2O2
Molecular Weight388.85 g/mol
Exact Mass388.10
IUPAC Name4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/Cc2ccccc2)c(O)n1-c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O2/c24-20-12-6-7-13-21(20)26-22(27)18-11-5-4-10-17(18)19(23(26)28)15-25-14-16-8-2-1-3-9-16/h1-13,15,28H,14H2/b25-15+
InChIKeyRGXAJVPUIYIWGS-MFKUBSTISA-N
XLogP4.97
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-6-[(2-chlorophenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875731
(Z)-4-(((3-(diethylamino)propyl)amino)methylene)-2-(m-tolyl)isoquinoline-1,3(2H,4H)-dione
CID 4891463
(4Z)-6-[(3-chlorophenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875732
(4Z)-6-[(4-chlorophenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875733
(4E)-4-[(2-hydroxyethylamino)methylidene]-2-phenylisoquinoline-1,3-dione
CID 1831390
(E)-4-((isopentylamino)methylene)-2-phenylisoquinoline-1,3(2H,4H)-dione
CID 4892263
(4Z)-6-Chloro-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}-methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939775
(4Z)-6-[(3-chlorophenyl)amino]-4-[(phenylamino)methylidene]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875717
(4E)-2-Phenyl-4-({[3-(trifluoromethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 2339209
(4Z)-4-[[3-(diethylamino)propylamino]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 4973199
2-(2-Chlorophenyl)-3-hydroxy-4-[(2,4,6-trimethylphenyl)iminomethyl]isoquinolin-1-one
CID 3569548
(4E)-4-({[3-(diethylamino)propyl]amino}methylidene)-2-(2-methylphenyl)isoquinoline-1,3(2H,4H)-dione
CID 4888364

Frequently Asked Questions

What is the IUPAC name of 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one (CID 4081221) is 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one is O=c1c2ccccc2c(/C=N/Cc2ccccc2)c(O)n1-c1ccccc1Cl.
What is the InChIKey of 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is RGXAJVPUIYIWGS-MFKUBSTISA-N. The full InChI is InChI=1S/C23H17ClN2O2/c24-20-12-6-7-13-21(20)26-22(27)18-11-5-4-10-17(18)19(23(26)28)15-25-14-16-8-2-1-3-9-16/h1-13,15,28H,14H2/b25-15+.
What are the key properties of 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one?
4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 388.85 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 4081221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).