1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C21H23F2N5O5 — CID 52944993

IUPAC1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1/C(N)=N\OC
InChIInChI=1S/C21H23F2N5O5/c1-3-33-25-15-9-27(7-12(15)20(24)26-32-2)18-14(22)6-11-17(16(18)23)28(10-4-5-10)8-13(19(11)29)21(30)31/h6,8,10,12H,3-5,7,9H2,1-2H3,(H2,24,26)(H,30,31)/b25-15+
InChIKeyFVOMHLRDTDGMAV-MFKUBSTISA-N
MW463.44 g/mol
LogP2.06
Rot. Bonds7

About 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 52944993) has the molecular formula C21H23F2N5O5 and a molecular weight of 463.44 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID52944993
Molecular FormulaC21H23F2N5O5
Molecular Weight463.44 g/mol
Exact Mass463.17
IUPAC Name1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1/C(N)=N\OC
InChIInChI=1S/C21H23F2N5O5/c1-3-33-25-15-9-27(7-12(15)20(24)26-32-2)18-14(22)6-11-17(16(18)23)28(10-4-5-10)8-13(19(11)29)21(30)31/h6,8,10,12H,3-5,7,9H2,1-2H3,(H2,24,26)(H,30,31)/b25-15+
InChIKeyFVOMHLRDTDGMAV-MFKUBSTISA-N
XLogP2.06
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 101072494
7-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 54580720
(2S)-6-[(3Z)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 52943580
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-[(4E)-3-(aminomethyl)-4-ethoxyiminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54585591
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-(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-(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
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 71567533

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 52944993) is 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1/C(N)=N\OC.
What is the InChIKey of 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FVOMHLRDTDGMAV-MFKUBSTISA-N. The full InChI is InChI=1S/C21H23F2N5O5/c1-3-33-25-15-9-27(7-12(15)20(24)26-32-2)18-14(22)6-11-17(16(18)23)28(10-4-5-10)8-13(19(11)29)21(30)31/h6,8,10,12H,3-5,7,9H2,1-2H3,(H2,24,26)(H,30,31)/b25-15+.
What are the key properties of 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 463.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 52944993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).