(4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione

C24H18ClFN2O3 — CID 40815269

IUPAC(4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@H](/C=N\OCc2c(F)cccc2Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H18ClFN2O3/c25-21-11-6-12-22(26)20(21)15-31-27-13-19-17-9-4-5-10-18(17)23(29)28(24(19)30)14-16-7-2-1-3-8-16/h1-13,19H,14-15H2/b27-13-/t19-/m0/s1
InChIKeyBREAALPYTZIVBL-BYKMWVPLSA-N
MW436.87 g/mol
LogP4.95
Rot. Bonds6

About (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione

(4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione (PubChem CID 40815269) has the molecular formula C24H18ClFN2O3 and a molecular weight of 436.87 g/mol. Its IUPAC name is (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione
PubChem CID40815269
Molecular FormulaC24H18ClFN2O3
Molecular Weight436.87 g/mol
Exact Mass436.10
IUPAC Name(4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@H](/C=N\OCc2c(F)cccc2Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H18ClFN2O3/c25-21-11-6-12-22(26)20(21)15-31-27-13-19-17-9-4-5-10-18(17)23(29)28(24(19)30)14-16-7-2-1-3-8-16/h1-13,19H,14-15H2/b27-13-/t19-/m0/s1
InChIKeyBREAALPYTZIVBL-BYKMWVPLSA-N
XLogP4.95
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione with MolForge

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 954150
1-benzyl-7-fluoro-3-hydroxy-3H-indol-2-one
CID 71725717
4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
CID 11909136
(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7596216
1-benzyl-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione
CID 42897610
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 60622977
(2-chloro-6-fluorophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792377
(2-chloro-6-fluorophenyl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906828
2-benzyl-4-(2,2-dimethylpropanoyl)-4H-isoquinoline-1,3-dione
CID 102286924
2-[[(S)-benzylsulfinyl]methyl]-1-chloro-3-fluorobenzene
CID 94798093
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290

Frequently Asked Questions

What is the IUPAC name of (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione (CID 40815269) is (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione is O=C1c2ccccc2[C@H](/C=N\OCc2c(F)cccc2Cl)C(=O)N1Cc1ccccc1.
What is the InChIKey of (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is BREAALPYTZIVBL-BYKMWVPLSA-N. The full InChI is InChI=1S/C24H18ClFN2O3/c25-21-11-6-12-22(26)20(21)15-31-27-13-19-17-9-4-5-10-18(17)23(29)28(24(19)30)14-16-7-2-1-3-8-16/h1-13,19H,14-15H2/b27-13-/t19-/m0/s1.
What are the key properties of (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione?
(4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 436.87 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzyl-4-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 40815269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).