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-ethylacetamide

C26H29F2N5O — CID 122683562

IUPAC2-(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-ethylacetamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)CN1CC(C#N)C1
InChIInChI=1S/C26H29F2N5O/c1-4-33(22(34)14-32-12-16(11-29)13-32)15-26-9-8-18(25(26,2)3)17-10-21(30-31-24(17)26)23-19(27)6-5-7-20(23)28/h5-7,10,16,18H,4,8-9,12-15H2,1-3H3/t18-,26-/m0/s1
InChIKeyRBRXLAWMFSQGQB-QYBDOPJKSA-N
MW465.55 g/mol
LogP3.88
Rot. Bonds6

About 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-ethylacetamide

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-ethylacetamide (PubChem CID 122683562) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is 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-ethylacetamide.

Molecular Properties

Compound Name2-(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-ethylacetamide
PubChem CID122683562
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name2-(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-ethylacetamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)CN1CC(C#N)C1
InChIInChI=1S/C26H29F2N5O/c1-4-33(22(34)14-32-12-16(11-29)13-32)15-26-9-8-18(25(26,2)3)17-10-21(30-31-24(17)26)23-19(27)6-5-7-20(23)28/h5-7,10,16,18H,4,8-9,12-15H2,1-3H3/t18-,26-/m0/s1
InChIKeyRBRXLAWMFSQGQB-QYBDOPJKSA-N
XLogP3.88
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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-ethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-ethylacetamide?
The IUPAC name of 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-ethylacetamide (CID 122683562) is 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-ethylacetamide.
What is the SMILES notation for 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-ethylacetamide?
The canonical SMILES for 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-ethylacetamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)CN1CC(C#N)C1.
What is the InChIKey of 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-ethylacetamide?
The InChIKey is RBRXLAWMFSQGQB-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H29F2N5O/c1-4-33(22(34)14-32-12-16(11-29)13-32)15-26-9-8-18(25(26,2)3)17-10-21(30-31-24(17)26)23-19(27)6-5-7-20(23)28/h5-7,10,16,18H,4,8-9,12-15H2,1-3H3/t18-,26-/m0/s1.
What are the key properties of 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-ethylacetamide?
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-ethylacetamide has a molecular weight of 465.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-ethylacetamide is sourced from PubChem (CID 122683562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).