10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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

C23H21FN4O3S — CID 54376482

IUPAC10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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
SMILESC/N=c1/c2c(N3CC4C5CCC(N)(C5)C4C3)c(F)cc3c(=O)c(C(=O)O)c4scc1n4c32
InChIInChI=1S/C23H21FN4O3S/c1-26-17-14-8-32-21-16(22(30)31)20(29)10-4-13(24)19(15(17)18(10)28(14)21)27-6-11-9-2-3-23(25,5-9)12(11)7-27/h4,8-9,11-12H,2-3,5-7,25H2,1H3,(H,30,31)/b26-17+
InChIKeyUWVZRFXKTBYKHT-YZSQISJMSA-N
MW452.51 g/mol
LogP2.47
Rot. Bonds2

About 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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

10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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 (PubChem CID 54376482) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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.

Molecular Properties

Compound Name10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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
PubChem CID54376482
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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
SMILESC/N=c1/c2c(N3CC4C5CCC(N)(C5)C4C3)c(F)cc3c(=O)c(C(=O)O)c4scc1n4c32
InChIInChI=1S/C23H21FN4O3S/c1-26-17-14-8-32-21-16(22(30)31)20(29)10-4-13(24)19(15(17)18(10)28(14)21)27-6-11-9-2-3-23(25,5-9)12(11)7-27/h4,8-9,11-12H,2-3,5-7,25H2,1H3,(H,30,31)/b26-17+
InChIKeyUWVZRFXKTBYKHT-YZSQISJMSA-N
XLogP2.47
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
[10-[1-(aminomethyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-9-fluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl] hydrogen carbonate
CID 70280784
[10-(1-amino-7-methyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-9-fluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl] hydrogen carbonate
CID 70283683
[5-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-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-pentaen-10-yl] hydrogen carbonate
CID 70281130
ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate
CID 19777242
[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70280956
CID 67883209
CID 67883209
[6-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
CID 67756795
(14-cyclopropylimino-9,10-difluoro-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl) hydrogen carbonate
CID 67799967
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
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 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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?
The IUPAC name of 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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 54376482) is 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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.
What is the SMILES notation for 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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?
The canonical SMILES for 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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 is C/N=c1/c2c(N3CC4C5CCC(N)(C5)C4C3)c(F)cc3c(=O)c(C(=O)O)c4scc1n4c32.
What is the InChIKey of 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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?
The InChIKey is UWVZRFXKTBYKHT-YZSQISJMSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-26-17-14-8-32-21-16(22(30)31)20(29)10-4-13(24)19(15(17)18(10)28(14)21)27-6-11-9-2-3-23(25,5-9)12(11)7-27/h4,8-9,11-12H,2-3,5-7,25H2,1H3,(H,30,31)/b26-17+.
What are the key properties of 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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?
10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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 has a molecular weight of 452.51 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-amino-4-azatricyclo[5.2.1.02,6]decan-4-yl)-9-fluoro-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 is sourced from PubChem (CID 54376482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).