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

C19H27NO — CID 88572586

IUPAC(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])(C)Oc1ccc2c(c1)[C@]13CCCC[C@H]1C(C2)N(C)CC3
InChIInChI=1S/C19H27NO/c1-3-21-15-8-7-14-12-18-16-6-4-5-9-19(16,17(14)13-15)10-11-20(18)2/h7-8,13,16,18H,3-6,9-12H2,1-2H3/t16-,18?,19-/m0/s1/i3D2
InChIKeyDIWAJQNYTVAWMY-KYIZSTJFSA-N
MW287.44 g/mol
LogP3.77
Rot. Bonds2

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

(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 88572586) has the molecular formula C19H27NO and a molecular weight of 287.44 g/mol. Its IUPAC name is (1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID88572586
Molecular FormulaC19H27NO
Molecular Weight287.44 g/mol
Exact Mass287.22
IUPAC Name(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES[2H]C([2H])(C)Oc1ccc2c(c1)[C@]13CCCC[C@H]1C(C2)N(C)CC3
InChIInChI=1S/C19H27NO/c1-3-21-15-8-7-14-12-18-16-6-4-5-9-19(16,17(14)13-15)10-11-20(18)2/h7-8,13,16,18H,3-6,9-12H2,1-2H3/t16-,18?,19-/m0/s1/i3D2
InChIKeyDIWAJQNYTVAWMY-KYIZSTJFSA-N
XLogP3.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (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) is (1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is [2H]C([2H])(C)Oc1ccc2c(c1)[C@]13CCCC[C@H]1C(C2)N(C)CC3.
What is the InChIKey of (1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is DIWAJQNYTVAWMY-KYIZSTJFSA-N. The full InChI is InChI=1S/C19H27NO/c1-3-21-15-8-7-14-12-18-16-6-4-5-9-19(16,17(14)13-15)10-11-20(18)2/h7-8,13,16,18H,3-6,9-12H2,1-2H3/t16-,18?,19-/m0/s1/i3D2.
What are the key properties of (1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 287.44 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 88572586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).