1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid

C21H17F2N3O3 — CID 143941862

IUPAC1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESC/C=C\C=N/Nc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C21H17F2N3O3/c1-2-3-10-24-25-14-6-4-13(5-7-14)11-26-12-15(21(28)29)20(27)18-16(22)8-9-17(23)19(18)26/h2-10,12,25H,11H2,1H3,(H,28,29)/b3-2-,24-10-
InChIKeyQTWNIWCXPRZXFZ-NAIXGYIJSA-N
MW397.38 g/mol
LogP4.00
Rot. Bonds6

About 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 143941862) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID143941862
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESC/C=C\C=N/Nc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C21H17F2N3O3/c1-2-3-10-24-25-14-6-4-13(5-7-14)11-26-12-15(21(28)29)20(27)18-16(22)8-9-17(23)19(18)26/h2-10,12,25H,11H2,1H3,(H,28,29)/b3-2-,24-10-
InChIKeyQTWNIWCXPRZXFZ-NAIXGYIJSA-N
XLogP4.00
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxo-N-piperidin-1-ylquinoline-3-carboxamide
CID 71734602
5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 155106719
5,8-difluoro-4-oxo-1-[(3-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 44817063
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414
5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155106723
1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158803760
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225486
8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967791
5,8-difluoro-1-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967064
1-[[4-(4-ethenylpyrazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 58297059

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 143941862) is 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid is C/C=C\C=N/Nc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1.
What is the InChIKey of 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QTWNIWCXPRZXFZ-NAIXGYIJSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-2-3-10-24-25-14-6-4-13(5-7-14)11-26-12-15(21(28)29)20(27)18-16(22)8-9-17(23)19(18)26/h2-10,12,25H,11H2,1H3,(H,28,29)/b3-2-,24-10-.
What are the key properties of 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143941862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).