7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid

C21H25F2N3O3 — CID 70494237

IUPAC7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c(C4CC4C)[nH]c3c2F)C1
InChIInChI=1S/C21H25F2N3O3/c1-3-24-8-11-4-5-26(9-11)19-14(22)7-13-18(16(19)23)25-17(12-6-10(12)2)15(20(13)27)21(28)29/h7,10-12,24H,3-6,8-9H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyUGFGSQRJMPVVJT-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.06
Rot. Bonds6

About 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid

7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70494237) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70494237
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c(C4CC4C)[nH]c3c2F)C1
InChIInChI=1S/C21H25F2N3O3/c1-3-24-8-11-4-5-26(9-11)19-14(22)7-13-18(16(19)23)25-17(12-6-10(12)2)15(20(13)27)21(28)29/h7,10-12,24H,3-6,8-9H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyUGFGSQRJMPVVJT-UHFFFAOYSA-N
XLogP3.06
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoroquinolin-4-one
CID 67836130
ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 167438441
5-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-3-methyl-9-oxo-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride
CID 45262586
N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 83088385
8-cyclopropyl-1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19896657
8-cyclopropyl-6-fluoro-7-[3-[(2-hydroxyethylamino)methyl]pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 70438392
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
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792763
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67929012
4-[4-(ethylaminomethyl)piperidin-1-yl]-2,3-difluorobenzoic acid
CID 80546612
6,7,8-trifluoro-2-(1-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 21289047
7-[(3S)-3-aminopyrrolidin-1-yl]-6,8-difluoro-1-methylidene-4-oxo-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67800020

Frequently Asked Questions

What is the IUPAC name of 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid (CID 70494237) is 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid is CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c(C4CC4C)[nH]c3c2F)C1.
What is the InChIKey of 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is UGFGSQRJMPVVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-3-24-8-11-4-5-26(9-11)19-14(22)7-13-18(16(19)23)25-17(12-6-10(12)2)15(20(13)27)21(28)29/h7,10-12,24H,3-6,8-9H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid?
7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70494237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).