[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

C21H26F3NO3S — CID 59255003

IUPAC[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3)C(F)(F)F
InChIInChI=1S/C21H26F3NO3S/c22-21(23,24)29(26,27)28-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-25(19)13-14-4-5-14/h6-7,12,14,17,19H,1-5,8-11,13H2
InChIKeyQSDFNMSOLKQEDP-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.38
Rot. Bonds4

About [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (PubChem CID 59255003) has the molecular formula C21H26F3NO3S and a molecular weight of 429.50 g/mol. Its IUPAC name is [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
PubChem CID59255003
Molecular FormulaC21H26F3NO3S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3)C(F)(F)F
InChIInChI=1S/C21H26F3NO3S/c22-21(23,24)29(26,27)28-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-25(19)13-14-4-5-14/h6-7,12,14,17,19H,1-5,8-11,13H2
InChIKeyQSDFNMSOLKQEDP-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The IUPAC name of [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (CID 59255003) is [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3)C(F)(F)F.
What is the InChIKey of [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The InChIKey is QSDFNMSOLKQEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3S/c22-21(23,24)29(26,27)28-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-25(19)13-14-4-5-14/h6-7,12,14,17,19H,1-5,8-11,13H2.
What are the key properties of [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate has a molecular weight of 429.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59255003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).