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

C22H23F2N3O — CID 155049290

IUPAC5-[(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
SMILESCC1(C)[C@H]2CCC1(C1CCC(=O)NC1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C22H23F2N3O/c1-21(2)14-8-9-22(21,12-6-7-18(28)25-11-12)20-13(14)10-17(26-27-20)19-15(23)4-3-5-16(19)24/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,25,28)/t12?,14-,22?/m0/s1
InChIKeyVACYYJOOEWGPBV-UDJQHFEXSA-N
MW383.44 g/mol
LogP4.10
Rot. Bonds2

About 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

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 (PubChem CID 155049290) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID155049290
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name5-[(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
SMILESCC1(C)[C@H]2CCC1(C1CCC(=O)NC1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C22H23F2N3O/c1-21(2)14-8-9-22(21,12-6-7-18(28)25-11-12)20-13(14)10-17(26-27-20)19-15(23)4-3-5-16(19)24/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,25,28)/t12?,14-,22?/m0/s1
InChIKeyVACYYJOOEWGPBV-UDJQHFEXSA-N
XLogP4.10
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
(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
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
[(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
(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
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295987

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@H]2CCC1(C1CCC(=O)NC1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 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?
The InChIKey is VACYYJOOEWGPBV-UDJQHFEXSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-21(2)14-8-9-22(21,12-6-7-18(28)25-11-12)20-13(14)10-17(26-27-20)19-15(23)4-3-5-16(19)24/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,25,28)/t12?,14-,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 383.44 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155049290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).