5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid

C19H14F2N2O4 — CID 139769471

IUPAC5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(C2CC2)c(F)c2c1c(=O)c(C(=O)O)cn2-c1ccc(O)cc1
InChIInChI=1S/C19H14F2N2O4/c20-14-12(8-1-2-8)15(21)17-13(16(14)22)18(25)11(19(26)27)7-23(17)9-3-5-10(24)6-4-9/h3-8,24H,1-2,22H2,(H,26,27)
InChIKeyONVQTTZLFIAWIV-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.13
Rot. Bonds3

About 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid

5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 139769471) has the molecular formula C19H14F2N2O4 and a molecular weight of 372.33 g/mol. Its IUPAC name is 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID139769471
Molecular FormulaC19H14F2N2O4
Molecular Weight372.33 g/mol
Exact Mass372.09
IUPAC Name5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(C2CC2)c(F)c2c1c(=O)c(C(=O)O)cn2-c1ccc(O)cc1
InChIInChI=1S/C19H14F2N2O4/c20-14-12(8-1-2-8)15(21)17-13(16(14)22)18(25)11(19(26)27)7-23(17)9-3-5-10(24)6-4-9/h3-8,24H,1-2,22H2,(H,26,27)
InChIKeyONVQTTZLFIAWIV-UHFFFAOYSA-N
XLogP3.13
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(4-hydroxyphenyl)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 24753374
5-amino-7-(1-aminocyclopropyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10042562
5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 167361001
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 24753108
5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54357225
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165
5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[(3R)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 54429967

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid (CID 139769471) is 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid is Nc1c(F)c(C2CC2)c(F)c2c1c(=O)c(C(=O)O)cn2-c1ccc(O)cc1.
What is the InChIKey of 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ONVQTTZLFIAWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O4/c20-14-12(8-1-2-8)15(21)17-13(16(14)22)18(25)11(19(26)27)7-23(17)9-3-5-10(24)6-4-9/h3-8,24H,1-2,22H2,(H,26,27).
What are the key properties of 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid?
5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 372.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139769471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).