7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C22H26F2N4O4 — CID 171358151

IUPAC7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN
InChIInChI=1S/C22H26F2N4O4/c1-3-32-26-16-6-7-27(11-22(16,2)10-25)19-15(23)8-13-18(17(19)24)28(12-4-5-12)9-14(20(13)29)21(30)31/h8-9,12H,3-7,10-11,25H2,1-2H3,(H,30,31)/b26-16+
InChIKeyZIZOWESAVARYKT-WGOQTCKBSA-N
MW448.47 g/mol
LogP2.88
Rot. Bonds6

About 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 171358151) has the molecular formula C22H26F2N4O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID171358151
Molecular FormulaC22H26F2N4O4
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Name7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN
InChIInChI=1S/C22H26F2N4O4/c1-3-32-26-16-6-7-27(11-22(16,2)10-25)19-15(23)8-13-18(17(19)24)28(12-4-5-12)9-14(20(13)29)21(30)31/h8-9,12H,3-7,10-11,25H2,1-2H3,(H,30,31)/b26-16+
InChIKeyZIZOWESAVARYKT-WGOQTCKBSA-N
XLogP2.88
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

7-[(4Z)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 46934293
7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 87801892
7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 54580720
7-[(4Z)-3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 87801893
5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 85041353
7-[3-(aminomethyl)-4-methoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 75242853
1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 52944993
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54585591
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 45263982

Frequently Asked Questions

What is the IUPAC name of 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 171358151) is 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN.
What is the InChIKey of 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZIZOWESAVARYKT-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H26F2N4O4/c1-3-32-26-16-6-7-27(11-22(16,2)10-25)19-15(23)8-13-18(17(19)24)28(12-4-5-12)9-14(20(13)29)21(30)31/h8-9,12H,3-7,10-11,25H2,1-2H3,(H,30,31)/b26-16+.
What are the key properties of 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 448.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171358151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).