2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide

C24H26F2N4O — CID 123407081

IUPAC2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide
SMILESCCN(CC12CCC(CC1(C)C)c1cc(-c3c(F)cccc3F)nnc12)C(=O)CC#N
InChIInChI=1S/C24H26F2N4O/c1-4-30(20(31)9-11-27)14-24-10-8-15(13-23(24,2)3)16-12-19(28-29-22(16)24)21-17(25)6-5-7-18(21)26/h5-7,12,15H,4,8-10,13-14H2,1-3H3
InChIKeyVSPWCGREMJQLFC-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.73
Rot. Bonds5

About 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide

2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide (PubChem CID 123407081) has the molecular formula C24H26F2N4O and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide
PubChem CID123407081
Molecular FormulaC24H26F2N4O
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide
SMILESCCN(CC12CCC(CC1(C)C)c1cc(-c3c(F)cccc3F)nnc12)C(=O)CC#N
InChIInChI=1S/C24H26F2N4O/c1-4-30(20(31)9-11-27)14-24-10-8-15(13-23(24,2)3)16-12-19(28-29-22(16)24)21-17(25)6-5-7-18(21)26/h5-7,12,15H,4,8-10,13-14H2,1-3H3
InChIKeyVSPWCGREMJQLFC-UHFFFAOYSA-N
XLogP4.73
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide with MolForge

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Related Compounds

4-[3-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl-ethylamino]-3-oxopropyl]piperazine-1-carboxamide
CID 134324618
N-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-methyl-1,2-oxazole-5-carboxamide
CID 140851176
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1H-pyrazole-4-carboxamide
CID 134324685
(2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide
CID 118044687
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-1-methyl-6-oxopyridazine-3-carboxamide
CID 134324673
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-6-oxo-1H-pyrazine-3-carboxamide
CID 122683477
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide
CID 145182927
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2,6-difluorobenzenesulfonamide
CID 134324588
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 134324641
(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140845490
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide?
The IUPAC name of 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide (CID 123407081) is 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide.
What is the SMILES notation for 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide?
The canonical SMILES for 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide is CCN(CC12CCC(CC1(C)C)c1cc(-c3c(F)cccc3F)nnc12)C(=O)CC#N.
What is the InChIKey of 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide?
The InChIKey is VSPWCGREMJQLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O/c1-4-30(20(31)9-11-27)14-24-10-8-15(13-23(24,2)3)16-12-19(28-29-22(16)24)21-17(25)6-5-7-18(21)26/h5-7,12,15H,4,8-10,13-14H2,1-3H3.
What are the key properties of 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide?
2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide has a molecular weight of 424.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]methyl]-N-ethylacetamide is sourced from PubChem (CID 123407081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).