6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C46H37F3N4O4 — CID 159205660

IUPAC6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1ccccc1-c1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(-c4cccc(OC(F)(F)F)c4)c3)cc3c2N1CC3
InChIInChI=1S/C23H17F3N2O2.C23H20N2O2/c24-23(25,26)30-20-3-1-2-14(11-20)18-10-19(13-27-12-18)17-8-15-4-5-21(29)28-7-6-16(9-17)22(15)28;1-27-21-5-3-2-4-20(21)19-12-18(13-24-14-19)17-10-15-6-7-22(26)25-9-8-16(11-17)23(15)25/h1-3,8-13H,4-7H2;2-5,10-14H,6-9H2,1H3
InChIKeyKPVRXWRWNSREJT-UHFFFAOYSA-N
MW766.82 g/mol
LogP9.41
Rot. Bonds6

About 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 159205660) has the molecular formula C46H37F3N4O4 and a molecular weight of 766.82 g/mol. Its IUPAC name is 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID159205660
Molecular FormulaC46H37F3N4O4
Molecular Weight766.82 g/mol
Exact Mass766.28
IUPAC Name6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCOc1ccccc1-c1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(-c4cccc(OC(F)(F)F)c4)c3)cc3c2N1CC3
InChIInChI=1S/C23H17F3N2O2.C23H20N2O2/c24-23(25,26)30-20-3-1-2-14(11-20)18-10-19(13-27-12-18)17-8-15-4-5-21(29)28-7-6-16(9-17)22(15)28;1-27-21-5-3-2-4-20(21)19-12-18(13-24-14-19)17-10-15-6-7-22(26)25-9-8-16(11-17)23(15)25/h1-3,8-13H,4-7H2;2-5,10-14H,6-9H2,1H3
InChIKeyKPVRXWRWNSREJT-UHFFFAOYSA-N
XLogP9.41
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.82
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-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-(4-Methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44480128
6-[5-(3-Methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 44480129
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
6-[(2-Methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 71521798
6-[(3-Methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 71521799
6-[(2-Methoxyphenyl)-pyridin-3-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 71521716
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-[2-(Trifluoromethoxy)phenyl]pyridin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255470
6-[5-(4-Fluoro-3-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255511
6-[5-[4-(Trifluoromethoxy)phenyl]pyridin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 58255573
6-(5-Ethoxypyridin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-(trifluoromethyl)pyridin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 158178147

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 159205660) is 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-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-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is COc1ccccc1-c1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1.O=C1CCc2cc(-c3cncc(-c4cccc(OC(F)(F)F)c4)c3)cc3c2N1CC3.
What is the InChIKey of 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is KPVRXWRWNSREJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2.C23H20N2O2/c24-23(25,26)30-20-3-1-2-14(11-20)18-10-19(13-27-12-18)17-8-15-4-5-21(29)28-7-6-16(9-17)22(15)28;1-27-21-5-3-2-4-20(21)19-12-18(13-24-14-19)17-10-15-6-7-22(26)25-9-8-16(11-17)23(15)25/h1-3,8-13H,4-7H2;2-5,10-14H,6-9H2,1H3.
What are the key properties of 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 766.82 g/mol, XLogP of 9.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-methoxyphenyl)-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one;6-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 159205660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).