6-[5-(3,4-difluorophenyl)-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

C45H33F5N4O3 — CID 159175509

IUPAC6-[5-(3,4-difluorophenyl)-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
SMILESO=C1CCc2cc(-c3cncc(-c4ccc(F)c(F)c4)c3)cc3c2N1CC3.O=C1CCc2cc(-c3cncc(-c4cccc(OC(F)(F)F)c4)c3)cc3c2N1CC3
InChIInChI=1S/C23H17F3N2O2.C22H16F2N2O/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;23-19-3-1-13(10-20(19)24)17-9-18(12-25-11-17)16-7-14-2-4-21(27)26-6-5-15(8-16)22(14)26/h1-3,8-13H,4-7H2;1,3,7-12H,2,4-6H2
InChIKeyKMFMFTCCTVFPMV-UHFFFAOYSA-N
MW772.77 g/mol
LogP9.68
Rot. Bonds5

About 6-[5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 159175509) has the molecular formula C45H33F5N4O3 and a molecular weight of 772.77 g/mol. Its IUPAC name is 6-[5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 CID159175509
Molecular FormulaC45H33F5N4O3
Molecular Weight772.77 g/mol
Exact Mass772.25
IUPAC Name6-[5-(3,4-difluorophenyl)-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
SMILESO=C1CCc2cc(-c3cncc(-c4ccc(F)c(F)c4)c3)cc3c2N1CC3.O=C1CCc2cc(-c3cncc(-c4cccc(OC(F)(F)F)c4)c3)cc3c2N1CC3
InChIInChI=1S/C23H17F3N2O2.C22H16F2N2O/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;23-19-3-1-13(10-20(19)24)17-9-18(12-25-11-17)16-7-14-2-4-21(27)26-6-5-15(8-16)22(14)26/h1-3,8-13H,4-7H2;1,3,7-12H,2,4-6H2
InChIKeyKMFMFTCCTVFPMV-UHFFFAOYSA-N
XLogP9.68
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.77
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[5-(3,4-difluorophenyl)-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-[(3-Methoxyphenyl)-pyridin-4-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 71521799
(1R,2R,5E,9S,17S)-5-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 145975319
(1R,2R,5E,9R,17S)-5-[[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 145990283
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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 159175509) is 6-[5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 O=C1CCc2cc(-c3cncc(-c4ccc(F)c(F)c4)c3)cc3c2N1CC3.O=C1CCc2cc(-c3cncc(-c4cccc(OC(F)(F)F)c4)c3)cc3c2N1CC3.
What is the InChIKey of 6-[5-(3,4-difluorophenyl)-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 KMFMFTCCTVFPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2.C22H16F2N2O/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;23-19-3-1-13(10-20(19)24)17-9-18(12-25-11-17)16-7-14-2-4-21(27)26-6-5-15(8-16)22(14)26/h1-3,8-13H,4-7H2;1,3,7-12H,2,4-6H2.
What are the key properties of 6-[5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 772.77 g/mol, XLogP of 9.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,4-difluorophenyl)-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 159175509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).