ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate

C22H24F3N3O4 — CID 15729405

IUPACethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(N3CCN(C(C)=O)C(C)C3)c(F)c(F)c2c1=O
InChIInChI=1S/C22H24F3N3O4/c1-4-32-22(31)14-10-28(13-5-6-13)19-15(21(14)30)16(23)17(24)20(18(19)25)26-7-8-27(12(3)29)11(2)9-26/h10-11,13H,4-9H2,1-3H3
InChIKeyLCYUSHYCYBSCFV-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.99
Rot. Bonds4

About ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate

ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 15729405) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID15729405
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Nameethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(N3CCN(C(C)=O)C(C)C3)c(F)c(F)c2c1=O
InChIInChI=1S/C22H24F3N3O4/c1-4-32-22(31)14-10-28(13-5-6-13)19-15(21(14)30)16(23)17(24)20(18(19)25)26-7-8-27(12(3)29)11(2)9-26/h10-11,13H,4-9H2,1-3H3
InChIKeyLCYUSHYCYBSCFV-UHFFFAOYSA-N
XLogP2.99
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
ethyl 1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70367892
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 54477995
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-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
CID 139799461
5-amino-1-cyclopropyl-6,8-difluoro-7-[(3R,5S)-4-[hydroxy(methoxy)phosphoryl]-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 58600383

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 15729405) is ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(F)c(N3CCN(C(C)=O)C(C)C3)c(F)c(F)c2c1=O.
What is the InChIKey of ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is LCYUSHYCYBSCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-4-32-22(31)14-10-28(13-5-6-13)19-15(21(14)30)16(23)17(24)20(18(19)25)26-7-8-27(12(3)29)11(2)9-26/h10-11,13H,4-9H2,1-3H3.
What are the key properties of ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 15729405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).