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

C19H17ClFN3O4S — CID 67883345

IUPAC9-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
SMILESC/N=c1/c2c(N3CCOC(C)C3)c(F)cc3c(=O)c(C(=O)O)c4scc1n4c32.Cl
InChIInChI=1S/C19H16FN3O4S.ClH/c1-8-6-22(3-4-27-8)16-10(20)5-9-15-12(16)14(21-2)11-7-28-18(23(11)15)13(17(9)24)19(25)26;/h5,7-8H,3-4,6H2,1-2H3,(H,25,26);1H/b21-14+;
InChIKeyMZWGLXICKQCPOS-UNLLECTCSA-N
MW437.88 g/mol
LogP2.56
Rot. Bonds2

About 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

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 (PubChem CID 67883345) has the molecular formula C19H17ClFN3O4S and a molecular weight of 437.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID67883345
Molecular FormulaC19H17ClFN3O4S
Molecular Weight437.88 g/mol
Exact Mass437.06
IUPAC Name9-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
SMILESC/N=c1/c2c(N3CCOC(C)C3)c(F)cc3c(=O)c(C(=O)O)c4scc1n4c32.Cl
InChIInChI=1S/C19H16FN3O4S.ClH/c1-8-6-22(3-4-27-8)16-10(20)5-9-15-12(16)14(21-2)11-7-28-18(23(11)15)13(17(9)24)19(25)26;/h5,7-8H,3-4,6H2,1-2H3,(H,25,26);1H/b21-14+;
InChIKeyMZWGLXICKQCPOS-UNLLECTCSA-N
XLogP2.56
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-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
[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
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
[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
CID 67883209
CID 67883209
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
2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoic acid
CID 146567123
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
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
3,5-difluoro-4-(2-methylmorpholin-4-yl)benzenecarbothioamide
CID 81286432
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=c1/c2c(N3CCOC(C)C3)c(F)cc3c(=O)c(C(=O)O)c4scc1n4c32.Cl.
What is the InChIKey of 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?
The InChIKey is MZWGLXICKQCPOS-UNLLECTCSA-N. The full InChI is InChI=1S/C19H16FN3O4S.ClH/c1-8-6-22(3-4-27-8)16-10(20)5-9-15-12(16)14(21-2)11-7-28-18(23(11)15)13(17(9)24)19(25)26;/h5,7-8H,3-4,6H2,1-2H3,(H,25,26);1H/b21-14+;.
What are the key properties of 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?
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 has a molecular weight of 437.88 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67883345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).