(9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C18H23F2NO — CID 46220458

IUPAC(9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])([2H])N1CCC23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(F)F)cc13
InChIInChI=1S/C18H23F2NO/c1-21-9-8-18-7-3-2-4-14(18)16(21)10-12-5-6-13(11-15(12)18)22-17(19)20/h5-6,11,14,16-17H,2-4,7-10H2,1H3/t14-,16+,18?/m1/s1/i1D3
InChIKeyHXOIJVCEWHZPBJ-AZBKLCKNSA-N
MW310.40 g/mol
LogP3.98
Rot. Bonds3

About (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 46220458) has the molecular formula C18H23F2NO and a molecular weight of 310.40 g/mol. Its IUPAC name is (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID46220458
Molecular FormulaC18H23F2NO
Molecular Weight310.40 g/mol
Exact Mass310.19
IUPAC Name(9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])([2H])N1CCC23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(F)F)cc13
InChIInChI=1S/C18H23F2NO/c1-21-9-8-18-7-3-2-4-14(18)16(21)10-12-5-6-13(11-15(12)18)22-17(19)20/h5-6,11,14,16-17H,2-4,7-10H2,1H3/t14-,16+,18?/m1/s1/i1D3
InChIKeyHXOIJVCEWHZPBJ-AZBKLCKNSA-N
XLogP3.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,9S)-4-(deuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 153492506
(1S,9S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 25157990
(1S,9S,10S)-4-(dideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-17-(dideuteriomethyl)-4-(trideuteriomethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-4-(difluoromethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;methane;(1S,9S,10S)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-17-(trideuteriomethyl)-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 159484695
(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,10S)-17-methyl-4-(trideuteriomethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrate;hydrobromide
CID 159615802
(1R,9R,10R)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118053335
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 121267590
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(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)-8,8-dideuterio-4-methoxy-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 58402955

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 46220458) is (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is [2H]C([2H])([2H])N1CCC23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(F)F)cc13.
What is the InChIKey of (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is HXOIJVCEWHZPBJ-AZBKLCKNSA-N. The full InChI is InChI=1S/C18H23F2NO/c1-21-9-8-18-7-3-2-4-14(18)16(21)10-12-5-6-13(11-15(12)18)22-17(19)20/h5-6,11,14,16-17H,2-4,7-10H2,1H3/t14-,16+,18?/m1/s1/i1D3.
What are the key properties of (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 310.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-4-(difluoromethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 46220458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).