3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one

C26H21BrN2O3 — CID 87717057

IUPAC3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
SMILESCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(/C(C)=N/O)cc1
InChIInChI=1S/C26H21BrN2O3/c1-16(28-32)19-10-8-18(9-11-19)15-29-25(17(2)30)24(20-6-4-3-5-7-20)23-14-21(27)12-13-22(23)26(29)31/h3-14,32H,15H2,1-2H3/b28-16+
InChIKeyLYYQZUVXJSTVRD-LQKURTRISA-N
MW489.37 g/mol
LogP5.88
Rot. Bonds5

About 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one

3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one (PubChem CID 87717057) has the molecular formula C26H21BrN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
PubChem CID87717057
Molecular FormulaC26H21BrN2O3
Molecular Weight489.37 g/mol
Exact Mass488.07
IUPAC Name3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
SMILESCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(/C(C)=N/O)cc1
InChIInChI=1S/C26H21BrN2O3/c1-16(28-32)19-10-8-18(9-11-19)15-29-25(17(2)30)24(20-6-4-3-5-7-20)23-14-21(27)12-13-22(23)26(29)31/h3-14,32H,15H2,1-2H3/b28-16+
InChIKeyLYYQZUVXJSTVRD-LQKURTRISA-N
XLogP5.88
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155764
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
CID 69155964
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155583
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155704

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one?
The IUPAC name of 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one (CID 87717057) is 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one is CC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(/C(C)=N/O)cc1.
What is the InChIKey of 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one?
The InChIKey is LYYQZUVXJSTVRD-LQKURTRISA-N. The full InChI is InChI=1S/C26H21BrN2O3/c1-16(28-32)19-10-8-18(9-11-19)15-29-25(17(2)30)24(20-6-4-3-5-7-20)23-14-21(27)12-13-22(23)26(29)31/h3-14,32H,15H2,1-2H3/b28-16+.
What are the key properties of 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one?
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one has a molecular weight of 489.37 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one is sourced from PubChem (CID 87717057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).