1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one

C22H23F2N3O — CID 134545460

IUPAC1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one
SMILESCC1(C)[C@H]2CCC1(CN1CCCC1=O)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C22H23F2N3O/c1-21(2)14-8-9-22(21,12-27-10-4-7-18(27)28)20-13(14)11-17(25-26-20)19-15(23)5-3-6-16(19)24/h3,5-6,11,14H,4,7-10,12H2,1-2H3/t14-,22?/m0/s1
InChIKeyUHGKOTGVCUKJFH-XLEXHMCLSA-N
MW383.44 g/mol
LogP4.20
Rot. Bonds3

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

1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one (PubChem CID 134545460) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one
PubChem CID134545460
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one
SMILESCC1(C)[C@H]2CCC1(CN1CCCC1=O)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C22H23F2N3O/c1-21(2)14-8-9-22(21,12-27-10-4-7-18(27)28)20-13(14)11-17(25-26-20)19-15(23)5-3-6-16(19)24/h3,5-6,11,14H,4,7-10,12H2,1-2H3/t14-,22?/m0/s1
InChIKeyUHGKOTGVCUKJFH-XLEXHMCLSA-N
XLogP4.20
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-N-ethyl-5-hydroxypyrazine-2-carboxamide
CID 122683477
2-(3-cyanoazetidin-1-yl)-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-acetamide
CID 122683562
N-[[(1 S,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-(3-hydroxyazetidin-1-yl)acetamide
CID 122683572
N-(2,2-difluoroethyl)-N-(((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 134324579
N-(2,2-difluoroethyl)-N-(((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 134324581
N-(((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-N-ethyl-3-hydroxyoxetane-3-carboxamide
CID 134324582
N-(((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-N-ethyl-5-methyl-1H-pyrazole-3-carboxamide
CID 134324591
N2-(((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-N2-ethylpyrrolidine-1,2-dicarboxamide
CID 134324601
N-(((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 134324607
N-(((5S,8R)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-N-ethyl-5-hydroxypyrazine-2-carboxamide
CID 134324609
N-(((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-N-ethyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
CID 134324613
4-(3-((((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)(ethyl)amino)-3-oxopropyl)piperazine-1-carboxamide
CID 134324618

Frequently Asked Questions

What is the IUPAC name of 1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one (CID 134545460) is 1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one is CC1(C)[C@H]2CCC1(CN1CCCC1=O)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is UHGKOTGVCUKJFH-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-21(2)14-8-9-22(21,12-27-10-4-7-18(27)28)20-13(14)11-17(25-26-20)19-15(23)5-3-6-16(19)24/h3,5-6,11,14H,4,7-10,12H2,1-2H3/t14-,22?/m0/s1.
What are the key properties of 1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one?
1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 383.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 134545460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).