ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate

C21H27F2N3O3 — CID 167438441

IUPACethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)OCC)cn(CC)c3c2F)C1
InChIInChI=1S/C21H27F2N3O3/c1-4-24-10-13-7-8-26(11-13)19-16(22)9-14-18(17(19)23)25(5-2)12-15(20(14)27)21(28)29-6-3/h9,12-13,24H,4-8,10-11H2,1-3H3
InChIKeyOZTDDXHHUOQJFK-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.91
Rot. Bonds7

About ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 167438441) has the molecular formula C21H27F2N3O3 and a molecular weight of 407.46 g/mol. Its IUPAC name is ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID167438441
Molecular FormulaC21H27F2N3O3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Nameethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)OCC)cn(CC)c3c2F)C1
InChIInChI=1S/C21H27F2N3O3/c1-4-24-10-13-7-8-26(11-13)19-16(22)9-14-18(17(19)23)25(5-2)12-15(20(14)27)21(28)29-6-3/h9,12-13,24H,4-8,10-11H2,1-3H3
InChIKeyOZTDDXHHUOQJFK-UHFFFAOYSA-N
XLogP2.91
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791
ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate
CID 102156251
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19841351
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 19987768
1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoroquinolin-4-one
CID 67836130
ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 18631767
8-cyclopropyl-1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19896657

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate (CID 167438441) is ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate is CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)OCC)cn(CC)c3c2F)C1.
What is the InChIKey of ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is OZTDDXHHUOQJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-4-24-10-13-7-8-26(11-13)19-16(22)9-14-18(17(19)23)25(5-2)12-15(20(14)27)21(28)29-6-3/h9,12-13,24H,4-8,10-11H2,1-3H3.
What are the key properties of ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 167438441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).