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

C23H17ClFNO3 — CID 24813116

IUPAC(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H17ClFNO3/c24-16-10-8-14(9-11-16)13-26-21(15-4-3-5-17(25)12-15)20(23(28)29)18-6-1-2-7-19(18)22(26)27/h1-12,20-21H,13H2,(H,28,29)/t20-,21+/m0/s1
InChIKeyVNXGXYFYJFZQBM-LEWJYISDSA-N
MW409.84 g/mol
LogP5.04
Rot. Bonds4

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

(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 24813116) has the molecular formula C23H17ClFNO3 and a molecular weight of 409.84 g/mol. Its IUPAC name is (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID24813116
Molecular FormulaC23H17ClFNO3
Molecular Weight409.84 g/mol
Exact Mass409.09
IUPAC Name(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H17ClFNO3/c24-16-10-8-14(9-11-16)13-26-21(15-4-3-5-17(25)12-15)20(23(28)29)18-6-1-2-7-19(18)22(26)27/h1-12,20-21H,13H2,(H,28,29)/t20-,21+/m0/s1
InChIKeyVNXGXYFYJFZQBM-LEWJYISDSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 24813116) is (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is VNXGXYFYJFZQBM-LEWJYISDSA-N. The full InChI is InChI=1S/C23H17ClFNO3/c24-16-10-8-14(9-11-16)13-26-21(15-4-3-5-17(25)12-15)20(23(28)29)18-6-1-2-7-19(18)22(26)27/h1-12,20-21H,13H2,(H,28,29)/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 409.84 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 24813116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).