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

C18H18F2N4O4 — CID 19106852

IUPAC5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(N2CCC(=NO)CC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C18H18F2N4O4/c19-12-14(21)11-15(13(20)16(12)23-5-3-8(22-28)4-6-23)24(9-1-2-9)7-10(17(11)25)18(26)27/h7,9,28H,1-6,21H2,(H,26,27)
InChIKeyKJWGFVKUUPCYNH-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.33
Rot. Bonds3

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

5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 19106852) has the molecular formula C18H18F2N4O4 and a molecular weight of 392.36 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID19106852
Molecular FormulaC18H18F2N4O4
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESNc1c(F)c(N2CCC(=NO)CC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C18H18F2N4O4/c19-12-14(21)11-15(13(20)16(12)23-5-3-8(22-28)4-6-23)24(9-1-2-9)7-10(17(11)25)18(26)27/h7,9,28H,1-6,21H2,(H,26,27)
InChIKeyKJWGFVKUUPCYNH-UHFFFAOYSA-N
XLogP2.33
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165
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-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 88502547
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-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54357225
5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19820626
5-amino-1-cyclopropyl-8-fluoro-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142629253
5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70395664
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988953

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 19106852) is 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid is Nc1c(F)c(N2CCC(=NO)CC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KJWGFVKUUPCYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O4/c19-12-14(21)11-15(13(20)16(12)23-5-3-8(22-28)4-6-23)24(9-1-2-9)7-10(17(11)25)18(26)27/h7,9,28H,1-6,21H2,(H,26,27).
What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 392.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19106852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).