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

C21H24ClFN4O3S — CID 45262586

IUPAC5-[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
SMILESCCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1.Cl
InChIInChI=1S/C21H23FN4O3S.ClH/c1-3-23-7-11-4-5-25(8-11)17-14(22)6-13-16-18(17)24(2)9-12-10-30-20(26(12)16)15(19(13)27)21(28)29;/h6,10-11,23H,3-5,7-9H2,1-2H3,(H,28,29);1H
InChIKeySONWDHNRALCMQL-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.16
Rot. Bonds5

About 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

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 (PubChem CID 45262586) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID45262586
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC Name5-[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
SMILESCCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1.Cl
InChIInChI=1S/C21H23FN4O3S.ClH/c1-3-23-7-11-4-5-25(8-11)17-14(22)6-13-16-18(17)24(2)9-12-10-30-20(26(12)16)15(19(13)27)21(28)29;/h6,10-11,23H,3-5,7-9H2,1-2H3,(H,28,29);1H
InChIKeySONWDHNRALCMQL-UHFFFAOYSA-N
XLogP3.16
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-(3-acetamidopyrrolidin-1-yl)-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid
CID 14673311
7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-2-(2-methylcyclopropyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 70494237
6-fluoro-5-(3-methylpiperazin-1-yl)-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid
CID 14390999
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
ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 167438441
8-cyclopropyl-1-(2,4-difluorophenyl)-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19896657
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
1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoroquinolin-4-one
CID 67836130
9-fluoro-14-methylimino-10-(2-methylmorpholin-4-yl)-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylic acid;hydrochloride
CID 67883345
N-[[1-(2-chloro-4,6-difluorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 83088385
9-fluoro-10-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylic acid
CID 57240547
8-cyclopropyl-6-fluoro-7-[3-[(2-hydroxyethylamino)methyl]pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 70438392

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1.Cl.
What is the InChIKey of 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?
The InChIKey is SONWDHNRALCMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S.ClH/c1-3-23-7-11-4-5-25(8-11)17-14(22)6-13-16-18(17)24(2)9-12-10-30-20(26(12)16)15(19(13)27)21(28)29;/h6,10-11,23H,3-5,7-9H2,1-2H3,(H,28,29);1H.
What are the key properties of 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?
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 has a molecular weight of 466.97 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45262586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).