[8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate

C21H26F3NO3S — CID 143136316

IUPAC[8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate
SMILESCC1C2CCCCC23c2cc(OS(=O)(=O)C(F)(F)F)ccc2C3CN1CC1CC1
InChIInChI=1S/C21H26F3NO3S/c1-13-17-4-2-3-9-20(17)18-10-15(28-29(26,27)21(22,23)24)7-8-16(18)19(20)12-25(13)11-14-5-6-14/h7-8,10,13-14,17,19H,2-6,9,11-12H2,1H3
InChIKeyGGPCWHVUJCDYOJ-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.55
Rot. Bonds4

About [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate

[8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate (PubChem CID 143136316) has the molecular formula C21H26F3NO3S and a molecular weight of 429.50 g/mol. Its IUPAC name is [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate
PubChem CID143136316
Molecular FormulaC21H26F3NO3S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name[8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate
SMILESCC1C2CCCCC23c2cc(OS(=O)(=O)C(F)(F)F)ccc2C3CN1CC1CC1
InChIInChI=1S/C21H26F3NO3S/c1-13-17-4-2-3-9-20(17)18-10-15(28-29(26,27)21(22,23)24)7-8-16(18)19(20)12-25(13)11-14-5-6-14/h7-8,10,13-14,17,19H,2-6,9,11-12H2,1H3
InChIKeyGGPCWHVUJCDYOJ-UHFFFAOYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane
CID 143136313
[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 59255003
[4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate
CID 145186932
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate
CID 58912078
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369
[(1R,9R,10R)-17-(cyclopropylmethyl)-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl] trifluoromethanesulfonate
CID 57412769
methylcyclopropane;7-methyl-14-phenylmethoxy-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-triene
CID 143136321
[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
CID 87685788
(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 11153600
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 87626954

Frequently Asked Questions

What is the IUPAC name of [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate (CID 143136316) is [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate is CC1C2CCCCC23c2cc(OS(=O)(=O)C(F)(F)F)ccc2C3CN1CC1CC1.
What is the InChIKey of [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate?
The InChIKey is GGPCWHVUJCDYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3S/c1-13-17-4-2-3-9-20(17)18-10-15(28-29(26,27)21(22,23)24)7-8-16(18)19(20)12-25(13)11-14-5-6-14/h7-8,10,13-14,17,19H,2-6,9,11-12H2,1H3.
What are the key properties of [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate?
[8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate has a molecular weight of 429.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate is sourced from PubChem (CID 143136316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).