7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C18H18F2N4O4 — CID 101072494

IUPAC7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1N
InChIInChI=1S/C18H18F2N4O4/c1-28-22-13-7-23(6-12(13)21)16-11(19)4-9-15(14(16)20)24(8-2-3-8)5-10(17(9)25)18(26)27/h4-5,8,12H,2-3,6-7,21H2,1H3,(H,26,27)/b22-13-/t12-/m0/s1
InChIKeyIIFXHPSLPRGQQO-CJVAQADSSA-N
MW392.36 g/mol
LogP1.46
Rot. Bonds4

About 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 101072494) has the molecular formula C18H18F2N4O4 and a molecular weight of 392.36 g/mol. Its IUPAC name is 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID101072494
Molecular FormulaC18H18F2N4O4
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1N
InChIInChI=1S/C18H18F2N4O4/c1-28-22-13-7-23(6-12(13)21)16-11(19)4-9-15(14(16)20)24(8-2-3-8)5-10(17(9)25)18(26)27/h4-5,8,12H,2-3,6-7,21H2,1H3,(H,26,27)/b22-13-/t12-/m0/s1
InChIKeyIIFXHPSLPRGQQO-CJVAQADSSA-N
XLogP1.46
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.46
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

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-(aminomethyl)-4-methoxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54583688
7-[(4E)-3-amino-4-formyloxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 25027676
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
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 54580720
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54187244
7-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14795802
7-[(1R,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22879472
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 101072494) is 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1N.
What is the InChIKey of 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IIFXHPSLPRGQQO-CJVAQADSSA-N. The full InChI is InChI=1S/C18H18F2N4O4/c1-28-22-13-7-23(6-12(13)21)16-11(19)4-9-15(14(16)20)24(8-2-3-8)5-10(17(9)25)18(26)27/h4-5,8,12H,2-3,6-7,21H2,1H3,(H,26,27)/b22-13-/t12-/m0/s1.
What are the key properties of 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 392.36 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 101072494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).