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

C18H16FN3O4S — CID 14390999

IUPAC6-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
SMILESCC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)CCN1
InChIInChI=1S/C18H16FN3O4S/c1-8-5-21(3-2-20-8)14-11(19)4-10-13-16(14)26-6-9-7-27-17(22(9)13)12(15(10)23)18(24)25/h4,7-8,20H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyVSLPFSLQYWOHBD-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.04
Rot. Bonds2

About 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

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 (PubChem CID 14390999) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID14390999
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name6-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
SMILESCC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)CCN1
InChIInChI=1S/C18H16FN3O4S/c1-8-5-21(3-2-20-8)14-11(19)4-10-13-16(14)26-6-9-7-27-17(22(9)13)12(15(10)23)18(24)25/h4,7-8,20H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyVSLPFSLQYWOHBD-UHFFFAOYSA-N
XLogP2.04
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

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
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
5,6-difluoro-10-methyl-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-9-one
CID 169152935
[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
[7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
CID 67877668
[5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-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 70346380
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
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
[3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
CID 67877757
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
6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-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 45261042
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)CCN1.
What is the InChIKey of 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?
The InChIKey is VSLPFSLQYWOHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-8-5-21(3-2-20-8)14-11(19)4-10-13-16(14)26-6-9-7-27-17(22(9)13)12(15(10)23)18(24)25/h4,7-8,20H,2-3,5-6H2,1H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 389.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14390999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).