6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C35H31F3N4O3 — CID 158178147

IUPAC6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCCOc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(C(F)(F)F)c3)cc3c2N1CC3
InChIInChI=1S/C18H18N2O2.C17H13F3N2O/c1-2-22-16-9-15(10-19-11-16)14-7-12-3-4-17(21)20-6-5-13(8-14)18(12)20;18-17(19,20)14-7-13(8-21-9-14)12-5-10-1-2-15(23)22-4-3-11(6-12)16(10)22/h7-11H,2-6H2,1H3;5-9H,1-4H2
InChIKeyFYGCFFBURDWGJC-UHFFFAOYSA-N
MW612.65 g/mol
LogP6.59
Rot. Bonds4

About 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 158178147) has the molecular formula C35H31F3N4O3 and a molecular weight of 612.65 g/mol. Its IUPAC name is 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID158178147
Molecular FormulaC35H31F3N4O3
Molecular Weight612.65 g/mol
Exact Mass612.23
IUPAC Name6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCCOc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(C(F)(F)F)c3)cc3c2N1CC3
InChIInChI=1S/C18H18N2O2.C17H13F3N2O/c1-2-22-16-9-15(10-19-11-16)14-7-12-3-4-17(21)20-6-5-13(8-14)18(12)20;18-17(19,20)14-7-13(8-21-9-14)12-5-10-1-2-15(23)22-4-3-11(6-12)16(10)22/h7-11H,2-6H2,1H3;5-9H,1-4H2
InChIKeyFYGCFFBURDWGJC-UHFFFAOYSA-N
XLogP6.59
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Related Compounds

6-(5-Methoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479390
7-(5-Methoxy-3-pyridinyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 44479392
6-(5-Ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479643
6-(5-Propan-2-yloxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44479883
6-[5-(4-Methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44480128
8-{5-[3-(Trifluoromethoxy)phenyl]pyridin-3-yl}-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one
CID 44480133
6-[5-(2-Methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44480134
8-[5-(2-Fluoroethoxy)-3-pyridinyl]-1,2,5,6-tetrahydro-4h-pyrrolo[3,2,1-ij]quinolin-4-one
CID 90254527
9-[5-(2-Fluoroethoxy)-3-pyridinyl]-2,3,6,7-tetrahydro-1h,5h-benzo[ij]quinolizin-5-one
CID 90254692
6-[5-(3-Fluoro-4-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255368
6-[5-(Trifluoromethoxy)pyridin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255385
6-[5-[2-(Trifluoromethoxy)phenyl]pyridin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255470

Frequently Asked Questions

What is the IUPAC name of 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 158178147) is 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is CCOc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(C(F)(F)F)c3)cc3c2N1CC3.
What is the InChIKey of 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is FYGCFFBURDWGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.C17H13F3N2O/c1-2-22-16-9-15(10-19-11-16)14-7-12-3-4-17(21)20-6-5-13(8-14)18(12)20;18-17(19,20)14-7-13(8-21-9-14)12-5-10-1-2-15(23)22-4-3-11(6-12)16(10)22/h7-11H,2-6H2,1H3;5-9H,1-4H2.
What are the key properties of 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 612.65 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethoxy-3-pyridinyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 158178147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).