(2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C18H19FN6O4S — CID 59002826

IUPAC(2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCc1nc(SCCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)n[nH]1
InChIInChI=1S/C18H19FN6O4S/c1-7-6-29-16-13(21-3-4-30-18-22-8(2)23-24-18)11(19)12(20)10-14(16)25(7)5-9(15(10)26)17(27)28/h5,7,21H,3-4,6,20H2,1-2H3,(H,27,28)(H,22,23,24)/t7-/m0/s1
InChIKeyMVKBVCRYBGSJCW-ZETCQYMHSA-N
MW434.45 g/mol
LogP2.01
Rot. Bonds6

About (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 59002826) has the molecular formula C18H19FN6O4S and a molecular weight of 434.45 g/mol. Its IUPAC name is (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID59002826
Molecular FormulaC18H19FN6O4S
Molecular Weight434.45 g/mol
Exact Mass434.12
IUPAC Name(2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCc1nc(SCCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)n[nH]1
InChIInChI=1S/C18H19FN6O4S/c1-7-6-29-16-13(21-3-4-30-18-22-8(2)23-24-18)11(19)12(20)10-14(16)25(7)5-9(15(10)26)17(27)28/h5,7,21H,3-4,6,20H2,1-2H3,(H,27,28)(H,22,23,24)/t7-/m0/s1
InChIKeyMVKBVCRYBGSJCW-ZETCQYMHSA-N
XLogP2.01
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Related Compounds

(2S)-8-amino-7-fluoro-6-[2-(1H-indol-3-ylsulfanyl)ethylamino]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002999
8-amino-7-fluoro-2-methyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 24753034
(2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[3-(pyridine-2-carbonylamino)propylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59003010
(2S)-8-amino-6-[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59003002
(2S)-8-amino-7-fluoro-2-methyl-6-(2-methylbutan-2-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170193064
ethyl (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 70670284
(2S)-8-amino-6-[2-(2,3-dihydroindol-1-yl)ethylamino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbaldehyde
CID 88885556
(2S)-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002910
ethyl 6-cyclopropyl-7,8-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 15136244
7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 146286831
(2S)-7,8-difluoro-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 59002869
8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002876

Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 59002826) is (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is Cc1nc(SCCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)n[nH]1.
What is the InChIKey of (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is MVKBVCRYBGSJCW-ZETCQYMHSA-N. The full InChI is InChI=1S/C18H19FN6O4S/c1-7-6-29-16-13(21-3-4-30-18-22-8(2)23-24-18)11(19)12(20)10-14(16)25(7)5-9(15(10)26)17(27)28/h5,7,21H,3-4,6,20H2,1-2H3,(H,27,28)(H,22,23,24)/t7-/m0/s1.
What are the key properties of (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-7-fluoro-2-methyl-6-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 59002826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).