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

C21H24F2N4O4 — CID 54580720

IUPAC7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-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)CC1CN
InChIInChI=1S/C21H24F2N4O4/c1-2-31-25-16-5-6-26(9-11(16)8-24)19-15(22)7-13-18(17(19)23)27(12-3-4-12)10-14(20(13)28)21(29)30/h7,10-12H,2-6,8-9,24H2,1H3,(H,29,30)/b25-16+
InChIKeyVNTSZSSSIUXDDI-PCLIKHOPSA-N
MW434.44 g/mol
LogP2.49
Rot. Bonds6

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

7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 54580720) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is 7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID54580720
Molecular FormulaC21H24F2N4O4
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-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)CC1CN
InChIInChI=1S/C21H24F2N4O4/c1-2-31-25-16-5-6-26(9-11(16)8-24)19-15(22)7-13-18(17(19)23)27(12-3-4-12)10-14(20(13)28)21(29)30/h7,10-12H,2-6,8-9,24H2,1H3,(H,29,30)/b25-16+
InChIKeyVNTSZSSSIUXDDI-PCLIKHOPSA-N
XLogP2.49
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.49
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-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54585591
7-[(4E)-3-(aminomethyl)-4-methoxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54583688
7-[(4E)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171358151
7-[(4Z)-3-(aminomethyl)-4-ethoxyimino-3-methylpiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 46934293
7-[(4Z)-3-(aminomethyl)-4-ethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 11795435
1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 52944993
7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 25027676
7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 101072494
7-(3-amino-4-ethoxyiminopiperidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 141346469
1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15070070
7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 86573282
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301

Frequently Asked Questions

What is the IUPAC name of 7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 54580720) is 7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-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)CC1CN.
What is the InChIKey of 7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VNTSZSSSIUXDDI-PCLIKHOPSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-2-31-25-16-5-6-26(9-11(16)8-24)19-15(22)7-13-18(17(19)23)27(12-3-4-12)10-14(20(13)28)21(29)30/h7,10-12H,2-6,8-9,24H2,1H3,(H,29,30)/b25-16+.
What are the key properties of 7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of 2.49, 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-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54580720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).