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

C20H23F2N3O3S — CID 19987768

IUPAC6-[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
SMILESCCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4CF)C1
InChIInChI=1S/C20H23F2N3O3S/c1-2-23-7-11-3-4-24(8-11)17-15(22)5-13-16-19(17)29-10-12(6-21)25(16)9-14(18(13)26)20(27)28/h5,9,11-12,23H,2-4,6-8,10H2,1H3,(H,27,28)
InChIKeyLNIVJULJONMIGW-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.89
Rot. Bonds6

About 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

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 (PubChem CID 19987768) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID19987768
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Name6-[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
SMILESCCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4CF)C1
InChIInChI=1S/C20H23F2N3O3S/c1-2-23-7-11-3-4-24(8-11)17-15(22)5-13-16-19(17)29-10-12(6-21)25(16)9-14(18(13)26)20(27)28/h5,9,11-12,23H,2-4,6-8,10H2,1H3,(H,27,28)
InChIKeyLNIVJULJONMIGW-UHFFFAOYSA-N
XLogP2.89
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-6-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-7-fluoro-2-(fluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 68977652
8-cyclopropyl-1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19896657
ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 167438441
1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-8-propylquinoline-3-carboxylic acid
CID 143890855
(2S)-6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 22850459
(5R,7S)-5-(aminomethyl)-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
CID 51036860
1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoroquinolin-4-one
CID 67836130
(2S)-6-[(3R)-3-aminopyrrolidin-1-yl]-2-ethyl-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170194549
7-[3-[[acetyl(ethyl)amino]methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15622515
1-cyclopropyl-6-fluoro-7-[(3R)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 67872440
1-cyclopropyl-6-fluoro-4-oxo-8-propyl-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 143890841
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4CF)C1.
What is the InChIKey of 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?
The InChIKey is LNIVJULJONMIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-2-23-7-11-3-4-24(8-11)17-15(22)5-13-16-19(17)29-10-12(6-21)25(16)9-14(18(13)26)20(27)28/h5,9,11-12,23H,2-4,6-8,10H2,1H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 423.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19987768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).