(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C18H22F3NO — CID 121267590

IUPAC(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(F)(F)F)cc13
InChIInChI=1S/C18H22F3NO/c1-22-9-8-17-7-3-2-4-14(17)16(22)10-12-5-6-13(11-15(12)17)23-18(19,20)21/h5-6,11,14,16H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
InChIKeyNMJZWYOBPYDTML-USXIJHARSA-N
MW325.37 g/mol
LogP4.27
Rot. Bonds1

About (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 121267590) has the molecular formula C18H22F3NO and a molecular weight of 325.37 g/mol. Its IUPAC name is (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID121267590
Molecular FormulaC18H22F3NO
Molecular Weight325.37 g/mol
Exact Mass325.17
IUPAC Name(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(F)(F)F)cc13
InChIInChI=1S/C18H22F3NO/c1-22-9-8-17-7-3-2-4-14(17)16(22)10-12-5-6-13(11-15(12)17)23-18(19,20)21/h5-6,11,14,16H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
InChIKeyNMJZWYOBPYDTML-USXIJHARSA-N
XLogP4.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R,9S,10S)-17-methyl-4-(2,2,2-trifluoroethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 164702559
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1S,9S,10S)-4-(1,1-dideuterio-2,2,2-trifluoroethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 175696604
trimethyl-[[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]silane
CID 57362227
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
(1S,9S,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-triene
CID 166958074
CID 156874487
CID 156874487
(1R,9R,10R)-4-(3-fluorophenoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22805354
(1S,9R)-4-butoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 21458229
(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88572586

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 121267590) is (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(F)(F)F)cc13.
What is the InChIKey of (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is NMJZWYOBPYDTML-USXIJHARSA-N. The full InChI is InChI=1S/C18H22F3NO/c1-22-9-8-17-7-3-2-4-14(17)16(22)10-12-5-6-13(11-15(12)17)23-18(19,20)21/h5-6,11,14,16H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1.
What are the key properties of (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 325.37 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 121267590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).