(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

C19H24F3NO — CID 175696604

IUPAC(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
SMILES[2H]C([2H])(Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3)C(F)(F)F
InChIInChI=1S/C19H24F3NO/c1-23-9-8-18-7-3-2-4-15(18)17(23)10-13-5-6-14(11-16(13)18)24-12-19(20,21)22/h5-6,11,15,17H,2-4,7-10,12H2,1H3/t15-,17+,18+/m1/s1/i12D2
InChIKeyBABWHHZSAOAWSV-YKGINECSSA-N
MW341.41 g/mol
LogP4.32
Rot. Bonds2

About (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

(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 (PubChem CID 175696604) has the molecular formula C19H24F3NO and a molecular weight of 341.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175696604
Molecular FormulaC19H24F3NO
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name(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
SMILES[2H]C([2H])(Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3)C(F)(F)F
InChIInChI=1S/C19H24F3NO/c1-23-9-8-18-7-3-2-4-15(18)17(23)10-13-5-6-14(11-16(13)18)24-12-19(20,21)22/h5-6,11,15,17H,2-4,7-10,12H2,1H3/t15-,17+,18+/m1/s1/i12D2
InChIKeyBABWHHZSAOAWSV-YKGINECSSA-N
XLogP4.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 87119218
CID 156874487
CID 156874487
(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 121267590
(1S,9R)-4-butoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 21458229
17-methyl-4-prop-2-enoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 23308363
(1R,9R,10R)-4-(cyclopropylmethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 24848690
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(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
(1R,9R,10R)-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15934564
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])(Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is BABWHHZSAOAWSV-YKGINECSSA-N. The full InChI is InChI=1S/C19H24F3NO/c1-23-9-8-18-7-3-2-4-15(18)17(23)10-13-5-6-14(11-16(13)18)24-12-19(20,21)22/h5-6,11,15,17H,2-4,7-10,12H2,1H3/t15-,17+,18+/m1/s1/i12D2.
What are the key properties of (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?
(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 has a molecular weight of 341.41 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175696604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).