1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid

C24H18F2N4O4 — CID 123575381

IUPAC1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(/N=N/Cc4ccc(CO)cc4)cc32)c(F)c1
InChIInChI=1S/C24H18F2N4O4/c25-18-8-16-22(9-20(18)29-28-10-13-1-3-14(12-31)4-2-13)30(11-17(23(16)32)24(33)34)21-6-5-15(27)7-19(21)26/h1-9,11,31H,10,12,27H2,(H,33,34)/b29-28+
InChIKeySKSSSEFPYLMMFD-ZQHSETAFSA-N
MW464.43 g/mol
LogP4.33
Rot. Bonds6

About 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid

1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 123575381) has the molecular formula C24H18F2N4O4 and a molecular weight of 464.43 g/mol. Its IUPAC name is 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID123575381
Molecular FormulaC24H18F2N4O4
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(/N=N/Cc4ccc(CO)cc4)cc32)c(F)c1
InChIInChI=1S/C24H18F2N4O4/c25-18-8-16-22(9-20(18)29-28-10-13-1-3-14(12-31)4-2-13)30(11-17(23(16)32)24(33)34)21-6-5-15(27)7-19(21)26/h1-9,11,31H,10,12,27H2,(H,33,34)/b29-28+
InChIKeySKSSSEFPYLMMFD-ZQHSETAFSA-N
XLogP4.33
TPSA130.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 5270917
6,7-difluoro-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 70457288
1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid
CID 71548630
1-(2,4-difluorophenyl)-6-fluoro-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 5061933
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
1-(5-amino-2-fluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10893526
1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 170455949
7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70415530
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 5270922

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid (CID 123575381) is 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid is Nc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(/N=N/Cc4ccc(CO)cc4)cc32)c(F)c1.
What is the InChIKey of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SKSSSEFPYLMMFD-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H18F2N4O4/c25-18-8-16-22(9-20(18)29-28-10-13-1-3-14(12-31)4-2-13)30(11-17(23(16)32)24(33)34)21-6-5-15(27)7-19(21)26/h1-9,11,31H,10,12,27H2,(H,33,34)/b29-28+.
What are the key properties of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid?
1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 464.43 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 123575381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).