3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C23H17BrClNO3 — CID 139972578

IUPAC3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccccc2Cl)C1c1ccc(Br)cc1
InChIInChI=1S/C23H17BrClNO3/c24-16-11-9-14(10-12-16)21-20(23(28)29)17-6-2-3-7-18(17)22(27)26(21)13-15-5-1-4-8-19(15)25/h1-12,20-21H,13H2,(H,28,29)
InChIKeyFPESNTAHRUKCRG-UHFFFAOYSA-N
MW470.75 g/mol
LogP5.67
Rot. Bonds4

About 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139972578) has the molecular formula C23H17BrClNO3 and a molecular weight of 470.75 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139972578
Molecular FormulaC23H17BrClNO3
Molecular Weight470.75 g/mol
Exact Mass469.01
IUPAC Name3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccccc2Cl)C1c1ccc(Br)cc1
InChIInChI=1S/C23H17BrClNO3/c24-16-11-9-14(10-12-16)21-20(23(28)29)17-6-2-3-7-18(17)22(27)26(21)13-15-5-1-4-8-19(15)25/h1-12,20-21H,13H2,(H,28,29)
InChIKeyFPESNTAHRUKCRG-UHFFFAOYSA-N
XLogP5.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139972578) is 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2ccccc2Cl)C1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is FPESNTAHRUKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClNO3/c24-16-11-9-14(10-12-16)21-20(23(28)29)17-6-2-3-7-18(17)22(27)26(21)13-15-5-1-4-8-19(15)25/h1-12,20-21H,13H2,(H,28,29).
What are the key properties of 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 470.75 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(2-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139972578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).