2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid

C19H14BrFN2O5 — CID 69397091

IUPAC2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(F)cc(Cc3ccc(Br)cc3)c2[nH]c1=O
InChIInChI=1S/C19H14BrFN2O5/c20-11-3-1-9(2-4-11)5-10-6-12(21)7-13-16(10)23-19(28)15(17(13)26)18(27)22-8-14(24)25/h1-4,6-7H,5,8H2,(H,22,27)(H,24,25)(H2,23,26,28)
InChIKeyWYDUXGGBQBSEKR-UHFFFAOYSA-N
MW449.23 g/mol
LogP2.54
Rot. Bonds5

About 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid

2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid (PubChem CID 69397091) has the molecular formula C19H14BrFN2O5 and a molecular weight of 449.23 g/mol. Its IUPAC name is 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid
PubChem CID69397091
Molecular FormulaC19H14BrFN2O5
Molecular Weight449.23 g/mol
Exact Mass448.01
IUPAC Name2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(F)cc(Cc3ccc(Br)cc3)c2[nH]c1=O
InChIInChI=1S/C19H14BrFN2O5/c20-11-3-1-9(2-4-11)5-10-6-12(21)7-13-16(10)23-19(28)15(17(13)26)18(27)22-8-14(24)25/h1-4,6-7H,5,8H2,(H,22,27)(H,24,25)(H2,23,26,28)
InChIKeyWYDUXGGBQBSEKR-UHFFFAOYSA-N
XLogP2.54
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.23
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-hydroxy-8-methoxy-2-oxo-6-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]acetic acid
CID 90258096
2-[(7-amino-8-benzyl-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]acetic acid
CID 69398878
2-[(4-hydroxy-2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbonyl)amino]acetic acid
CID 90258389
2-[(7-heptan-4-yloxy-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]acetic acid
CID 90258066
2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid
CID 54746540
3-[(4-bromophenyl)methyl]-5-fluoro-2-hydroxybenzamide
CID 175816336
6,8-dibromo-N-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54675900
1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 174562136
2-[[4-hydroxy-6-(5-methoxy-2-pyridinyl)-2-oxo-8-phenylmethoxy-1H-quinoline-3-carbonyl]amino]acetic acid
CID 90258245
N-[(4-bromophenyl)methyl]-2,4,6-trifluorobenzamide
CID 65099122
6,8-dibromo-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54707079
2-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]acetic acid
CID 75513250

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid (CID 69397091) is 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc(F)cc(Cc3ccc(Br)cc3)c2[nH]c1=O.
What is the InChIKey of 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid?
The InChIKey is WYDUXGGBQBSEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O5/c20-11-3-1-9(2-4-11)5-10-6-12(21)7-13-16(10)23-19(28)15(17(13)26)18(27)22-8-14(24)25/h1-4,6-7H,5,8H2,(H,22,27)(H,24,25)(H2,23,26,28).
What are the key properties of 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid?
2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid has a molecular weight of 449.23 g/mol, XLogP of 2.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(4-bromophenyl)methyl]-6-fluoro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 69397091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).