2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid

C21H19FN2O5 — CID 70316747

IUPAC2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(F)ccc2n(CCCc2ccccc2)c1=O
InChIInChI=1S/C21H19FN2O5/c22-14-8-9-16-15(11-14)19(27)18(20(28)23-12-17(25)26)21(29)24(16)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,27H,4,7,10,12H2,(H,23,28)(H,25,26)
InChIKeyJFFOHVVFWQIOTB-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.29
Rot. Bonds7

About 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid

2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid (PubChem CID 70316747) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid
PubChem CID70316747
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(F)ccc2n(CCCc2ccccc2)c1=O
InChIInChI=1S/C21H19FN2O5/c22-14-8-9-16-15(11-14)19(27)18(20(28)23-12-17(25)26)21(29)24(16)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,27H,4,7,10,12H2,(H,23,28)(H,25,26)
InChIKeyJFFOHVVFWQIOTB-UHFFFAOYSA-N
XLogP2.29
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[1-[(2,3-difluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 70316876
2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid
CID 54685191
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685150
2-[(1-benzyl-4-hydroxy-2-oxo-6-propan-2-yloxyquinoline-3-carbonyl)amino]acetic acid
CID 54685233
1-butyl-4-hydroxy-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 54682638
2-[(1-benzyl-4-hydroxy-2-oxo-6-propoxyquinoline-3-carbonyl)amino]acetic acid
CID 143432319
2-[[1-(2-cyclopropylethyl)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685224
N-benzyl-1-butyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54687815
2-[[1-(2-cyclohexylethyl)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685207
2-[(7-benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carbonyl)amino]acetic acid
CID 54741193
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700

Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid (CID 70316747) is 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc(F)ccc2n(CCCc2ccccc2)c1=O.
What is the InChIKey of 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid?
The InChIKey is JFFOHVVFWQIOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c22-14-8-9-16-15(11-14)19(27)18(20(28)23-12-17(25)26)21(29)24(16)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,27H,4,7,10,12H2,(H,23,28)(H,25,26).
What are the key properties of 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid?
2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid has a molecular weight of 398.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 70316747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).