7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid

C28H21FN2O5 — CID 123865872

IUPAC7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(ccc(C(=O)NCCc4ccc(F)cc4)c13)C(O)N(c1ccccc1)C2=O
InChIInChI=1S/C28H21FN2O5/c29-17-8-6-16(7-9-17)14-15-30-25(32)19-10-11-20-24-21(12-13-22(23(19)24)28(35)36)27(34)31(26(20)33)18-4-2-1-3-5-18/h1-13,26,33H,14-15H2,(H,30,32)(H,35,36)
InChIKeyPHERPJXISNYVPE-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.30
Rot. Bonds6

About 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid

7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid (PubChem CID 123865872) has the molecular formula C28H21FN2O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid
PubChem CID123865872
Molecular FormulaC28H21FN2O5
Molecular Weight484.48 g/mol
Exact Mass484.14
IUPAC Name7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(ccc(C(=O)NCCc4ccc(F)cc4)c13)C(O)N(c1ccccc1)C2=O
InChIInChI=1S/C28H21FN2O5/c29-17-8-6-16(7-9-17)14-15-30-25(32)19-10-11-20-24-21(12-13-22(23(19)24)28(35)36)27(34)31(26(20)33)18-4-2-1-3-5-18/h1-13,26,33H,14-15H2,(H,30,32)(H,35,36)
InChIKeyPHERPJXISNYVPE-UHFFFAOYSA-N
XLogP4.30
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid (CID 123865872) is 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c3c(ccc(C(=O)NCCc4ccc(F)cc4)c13)C(O)N(c1ccccc1)C2=O.
What is the InChIKey of 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is PHERPJXISNYVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O5/c29-17-8-6-16(7-9-17)14-15-30-25(32)19-10-11-20-24-21(12-13-22(23(19)24)28(35)36)27(34)31(26(20)33)18-4-2-1-3-5-18/h1-13,26,33H,14-15H2,(H,30,32)(H,35,36).
What are the key properties of 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid?
7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 484.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)ethylcarbamoyl]-1-hydroxy-3-oxo-2-phenyl-1H-benzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 123865872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).