9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene

C27H28F3NO2 — CID 135217050

IUPAC9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene
SMILESCOC(C)/C=C(/C)OCC1(C)Cc2cc(C(F)(F)F)ccc2-c2ccc3cccc(c3n2)C1
InChIInChI=1S/C27H28F3NO2/c1-17(32-4)12-18(2)33-16-26(3)14-20-7-5-6-19-8-11-24(31-25(19)20)23-10-9-22(27(28,29)30)13-21(23)15-26/h5-13,17H,14-16H2,1-4H3/b18-12-
InChIKeyJGVFRAUVXPIGEY-PDGQHHTCSA-N
MW455.52 g/mol
LogP6.98
Rot. Bonds5

About 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene

9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene (PubChem CID 135217050) has the molecular formula C27H28F3NO2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene.

Molecular Properties

Compound Name9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene
PubChem CID135217050
Molecular FormulaC27H28F3NO2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene
SMILESCOC(C)/C=C(/C)OCC1(C)Cc2cc(C(F)(F)F)ccc2-c2ccc3cccc(c3n2)C1
InChIInChI=1S/C27H28F3NO2/c1-17(32-4)12-18(2)33-16-26(3)14-20-7-5-6-19-8-11-24(31-25(19)20)23-10-9-22(27(28,29)30)13-21(23)15-26/h5-13,17H,14-16H2,1-4H3/b18-12-
InChIKeyJGVFRAUVXPIGEY-PDGQHHTCSA-N
XLogP6.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene?
The IUPAC name of 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene (CID 135217050) is 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene.
What is the SMILES notation for 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene?
The canonical SMILES for 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene is COC(C)/C=C(/C)OCC1(C)Cc2cc(C(F)(F)F)ccc2-c2ccc3cccc(c3n2)C1.
What is the InChIKey of 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene?
The InChIKey is JGVFRAUVXPIGEY-PDGQHHTCSA-N. The full InChI is InChI=1S/C27H28F3NO2/c1-17(32-4)12-18(2)33-16-26(3)14-20-7-5-6-19-8-11-24(31-25(19)20)23-10-9-22(27(28,29)30)13-21(23)15-26/h5-13,17H,14-16H2,1-4H3/b18-12-.
What are the key properties of 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene?
9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene has a molecular weight of 455.52 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(Z)-4-methoxypent-2-en-2-yl]oxymethyl]-9-methyl-5-(trifluoromethyl)-18-azatetracyclo[9.6.2.02,7.015,19]nonadeca-1(18),2(7),3,5,11,13,15(19),16-octaene is sourced from PubChem (CID 135217050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).