(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide

C24H28F2N4O — CID 134262412

IUPAC(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC[C@H]([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1
InChIInChI=1S/C24H28F2N4O/c1-23(2)16-9-10-24(23,14-6-5-11-30(13-14)22(31)27-3)21-15(16)12-19(28-29-21)20-17(25)7-4-8-18(20)26/h4,7-8,12,14,16H,5-6,9-11,13H2,1-3H3,(H,27,31)/t14-,16-,24-/m0/s1
InChIKeyRETVQCYYHUNQKE-ZYXJOJAPSA-N
MW426.51 g/mol
LogP4.63
Rot. Bonds2

About (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide

(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 134262412) has the molecular formula C24H28F2N4O and a molecular weight of 426.51 g/mol. Its IUPAC name is (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide
PubChem CID134262412
Molecular FormulaC24H28F2N4O
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC[C@H]([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1
InChIInChI=1S/C24H28F2N4O/c1-23(2)16-9-10-24(23,14-6-5-11-30(13-14)22(31)27-3)21-15(16)12-19(28-29-21)20-17(25)7-4-8-18(20)26/h4,7-8,12,14,16H,5-6,9-11,13H2,1-3H3,(H,27,31)/t14-,16-,24-/m0/s1
InChIKeyRETVQCYYHUNQKE-ZYXJOJAPSA-N
XLogP4.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide with MolForge

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Related Compounds

(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 122683778
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(oxetan-3-yl)piperidine-1-carboxamide
CID 122683812
[(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 134273977
(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 155049264
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134273979
methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate
CID 134262392
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402
(2S)-2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methylpiperazine-1-carboxamide
CID 134273990
2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid
CID 134262423
5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperidin-2-one
CID 155049290
1-[(2S)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholin-4-yl]-2,3-dihydroxypropan-1-one
CID 134262386
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-piperidin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134273911

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide (CID 134262412) is (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC[C@H]([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1.
What is the InChIKey of (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is RETVQCYYHUNQKE-ZYXJOJAPSA-N. The full InChI is InChI=1S/C24H28F2N4O/c1-23(2)16-9-10-24(23,14-6-5-11-30(13-14)22(31)27-3)21-15(16)12-19(28-29-21)20-17(25)7-4-8-18(20)26/h4,7-8,12,14,16H,5-6,9-11,13H2,1-3H3,(H,27,31)/t14-,16-,24-/m0/s1.
What are the key properties of (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide?
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 134262412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).