1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone

C24H19F3N2O — CID 2316714

IUPAC1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)cn13)CCCC2)C(F)(F)F
InChIInChI=1S/C24H19F3N2O/c25-24(26,27)22(30)21-20(17-11-5-2-6-12-17)18-13-7-8-14-28-19(15-29(21)23(18)28)16-9-3-1-4-10-16/h1-6,9-12,15H,7-8,13-14H2
InChIKeyOOYRLFAIGUUZAA-UHFFFAOYSA-N
MW408.42 g/mol
LogP6.16
Rot. Bonds3

About 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone

1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone (PubChem CID 2316714) has the molecular formula C24H19F3N2O and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone
PubChem CID2316714
Molecular FormulaC24H19F3N2O
Molecular Weight408.42 g/mol
Exact Mass408.14
IUPAC Name1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)cn13)CCCC2)C(F)(F)F
InChIInChI=1S/C24H19F3N2O/c25-24(26,27)22(30)21-20(17-11-5-2-6-12-17)18-13-7-8-14-28-19(15-29(21)23(18)28)16-9-3-1-4-10-16/h1-6,9-12,15H,7-8,13-14H2
InChIKeyOOYRLFAIGUUZAA-UHFFFAOYSA-N
XLogP6.16
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
CID 4637582
2-(4-methoxyphenyl)-N,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3780281
6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34883380
N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3956711
N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 5027936
N-cyclohexyl-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2010654
N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3776682
6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2036361
N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3844121
N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638246
2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2007861
2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638407

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone (CID 2316714) is 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone is O=C(c1c(-c2ccccc2)c2c3n(c(-c4ccccc4)cn13)CCCC2)C(F)(F)F.
What is the InChIKey of 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone?
The InChIKey is OOYRLFAIGUUZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O/c25-24(26,27)22(30)21-20(17-11-5-2-6-12-17)18-13-7-8-14-28-19(15-29(21)23(18)28)16-9-3-1-4-10-16/h1-6,9-12,15H,7-8,13-14H2.
What are the key properties of 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone?
1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone has a molecular weight of 408.42 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 2316714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).