4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

C24H16BrFN2O4 — CID 130405858

IUPAC4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)cc2F)c2cc(Br)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H16BrFN2O4/c1-13-21(22(29)27-20-10-7-14(24(31)32)11-19(20)26)18-12-15(25)8-9-17(18)23(30)28(13)16-5-3-2-4-6-16/h2-12H,1H3,(H,27,29)(H,31,32)
InChIKeyIYXVIZFMCZGPTG-UHFFFAOYSA-N
MW495.30 g/mol
LogP5.15
Rot. Bonds4

About 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 130405858) has the molecular formula C24H16BrFN2O4 and a molecular weight of 495.30 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID130405858
Molecular FormulaC24H16BrFN2O4
Molecular Weight495.30 g/mol
Exact Mass494.03
IUPAC Name4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)cc2F)c2cc(Br)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H16BrFN2O4/c1-13-21(22(29)27-20-10-7-14(24(31)32)11-19(20)26)18-12-15(25)8-9-17(18)23(30)28(13)16-5-3-2-4-6-16/h2-12H,1H3,(H,27,29)(H,31,32)
InChIKeyIYXVIZFMCZGPTG-UHFFFAOYSA-N
XLogP5.15
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.30
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (CID 130405858) is 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is Cc1c(C(=O)Nc2ccc(C(=O)O)cc2F)c2cc(Br)ccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is IYXVIZFMCZGPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrFN2O4/c1-13-21(22(29)27-20-10-7-14(24(31)32)11-19(20)26)18-12-15(25)8-9-17(18)23(30)28(13)16-5-3-2-4-6-16/h2-12H,1H3,(H,27,29)(H,31,32).
What are the key properties of 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 495.30 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 130405858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).