(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate

C21H15F3N2O7S — CID 14680462

IUPAC(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3nc2-1
InChIInChI=1S/C21H15F3N2O7S/c1-2-20(29)14-7-16-17-11(8-26(16)18(27)13(14)9-32-19(20)28)5-10-6-12(3-4-15(10)25-17)33-34(30,31)21(22,23)24/h3-7,29H,2,8-9H2,1H3
InChIKeyDXTZDQJYLYFYDL-UHFFFAOYSA-N
MW496.42 g/mol
LogP2.31
Rot. Bonds3

About (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate

(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate (PubChem CID 14680462) has the molecular formula C21H15F3N2O7S and a molecular weight of 496.42 g/mol. Its IUPAC name is (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
PubChem CID14680462
Molecular FormulaC21H15F3N2O7S
Molecular Weight496.42 g/mol
Exact Mass496.06
IUPAC Name(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3nc2-1
InChIInChI=1S/C21H15F3N2O7S/c1-2-20(29)14-7-16-17-11(8-26(16)18(27)13(14)9-32-19(20)28)5-10-6-12(3-4-15(10)25-17)33-34(30,31)21(22,23)24/h3-7,29H,2,8-9H2,1H3
InChIKeyDXTZDQJYLYFYDL-UHFFFAOYSA-N
XLogP2.31
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266
2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoic acid
CID 178152601
7,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;hydrochloride
CID 174832043
(19S)-19-ethyl-19-hydroxy-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 162645726
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 2-heptylundecanoate
CID 69402879
(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 167253334
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
(19S)-19-ethyl-19-hydroxy-7-nonyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57461918
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate
CID 174314136
methyl 3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]propanoate
CID 57141141
N-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethyl]-1H-pyrrole-2-carboxamide
CID 10051700

Frequently Asked Questions

What is the IUPAC name of (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate?
The IUPAC name of (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate (CID 14680462) is (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3nc2-1.
What is the InChIKey of (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate?
The InChIKey is DXTZDQJYLYFYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O7S/c1-2-20(29)14-7-16-17-11(8-26(16)18(27)13(14)9-32-19(20)28)5-10-6-12(3-4-15(10)25-17)33-34(30,31)21(22,23)24/h3-7,29H,2,8-9H2,1H3.
What are the key properties of (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate?
(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate has a molecular weight of 496.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 14680462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).