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

C19H16FN3O5S — CID 57240547

IUPAC9-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
SMILESC/N=c1/c2c(N3CCO[C@H](CO)C3)c(F)cc3c(=O)c(C(=O)O)c4scc1n4c32
InChIInChI=1S/C19H16FN3O5S/c1-21-14-11-7-29-18-13(19(26)27)17(25)9-4-10(20)16(12(14)15(9)23(11)18)22-2-3-28-8(5-22)6-24/h4,7-8,24H,2-3,5-6H2,1H3,(H,26,27)/b21-14+/t8-/m0/s1
InChIKeyYBJJJTVAJYYISH-SFEZDHQPSA-N
MW417.42 g/mol
LogP1.11
Rot. Bonds3

About 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

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 (PubChem CID 57240547) has the molecular formula C19H16FN3O5S and a molecular weight of 417.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID57240547
Molecular FormulaC19H16FN3O5S
Molecular Weight417.42 g/mol
Exact Mass417.08
IUPAC Name9-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
SMILESC/N=c1/c2c(N3CCO[C@H](CO)C3)c(F)cc3c(=O)c(C(=O)O)c4scc1n4c32
InChIInChI=1S/C19H16FN3O5S/c1-21-14-11-7-29-18-13(19(26)27)17(25)9-4-10(20)16(12(14)15(9)23(11)18)22-2-3-28-8(5-22)6-24/h4,7-8,24H,2-3,5-6H2,1H3,(H,26,27)/b21-14+/t8-/m0/s1
InChIKeyYBJJJTVAJYYISH-SFEZDHQPSA-N
XLogP1.11
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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
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
[4-(5-fluoropyrimidin-2-yl)morpholin-2-yl]methanol
CID 115750247
1-cyclopropyl-7-[2-[(dimethylamino)methyl]morpholin-4-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 14652598
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=c1/c2c(N3CCO[C@H](CO)C3)c(F)cc3c(=O)c(C(=O)O)c4scc1n4c32.
What is the InChIKey of 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?
The InChIKey is YBJJJTVAJYYISH-SFEZDHQPSA-N. The full InChI is InChI=1S/C19H16FN3O5S/c1-21-14-11-7-29-18-13(19(26)27)17(25)9-4-10(20)16(12(14)15(9)23(11)18)22-2-3-28-8(5-22)6-24/h4,7-8,24H,2-3,5-6H2,1H3,(H,26,27)/b21-14+/t8-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.42 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57240547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).