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-(3-hydroxyazetidin-1-yl)acetamide

C25H30F2N4O2 — CID 122683572

IUPACN-[[(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-(3-hydroxyazetidin-1-yl)acetamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)CN1CC(O)C1
InChIInChI=1S/C25H30F2N4O2/c1-4-31(21(33)13-30-11-15(32)12-30)14-25-9-8-17(24(25,2)3)16-10-20(28-29-23(16)25)22-18(26)6-5-7-19(22)27/h5-7,10,15,17,32H,4,8-9,11-14H2,1-3H3/t17-,25-/m0/s1
InChIKeyOHRXWOBJQJDVJK-GKVSMKOHSA-N
MW456.54 g/mol
LogP3.10
Rot. Bonds6

About 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-(3-hydroxyazetidin-1-yl)acetamide

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-(3-hydroxyazetidin-1-yl)acetamide (PubChem CID 122683572) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 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-(3-hydroxyazetidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(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-(3-hydroxyazetidin-1-yl)acetamide
PubChem CID122683572
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC NameN-[[(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-(3-hydroxyazetidin-1-yl)acetamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)CN1CC(O)C1
InChIInChI=1S/C25H30F2N4O2/c1-4-31(21(33)13-30-11-15(32)12-30)14-25-9-8-17(24(25,2)3)16-10-20(28-29-23(16)25)22-18(26)6-5-7-19(22)27/h5-7,10,15,17,32H,4,8-9,11-14H2,1-3H3/t17-,25-/m0/s1
InChIKeyOHRXWOBJQJDVJK-GKVSMKOHSA-N
XLogP3.10
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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-(3-hydroxyazetidin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(3-hydroxyazetidin-1-yl)acetamide?
The IUPAC name of 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-(3-hydroxyazetidin-1-yl)acetamide (CID 122683572) is 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-(3-hydroxyazetidin-1-yl)acetamide.
What is the SMILES notation for 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-(3-hydroxyazetidin-1-yl)acetamide?
The canonical SMILES for 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-(3-hydroxyazetidin-1-yl)acetamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)CN1CC(O)C1.
What is the InChIKey of 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-(3-hydroxyazetidin-1-yl)acetamide?
The InChIKey is OHRXWOBJQJDVJK-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-4-31(21(33)13-30-11-15(32)12-30)14-25-9-8-17(24(25,2)3)16-10-20(28-29-23(16)25)22-18(26)6-5-7-19(22)27/h5-7,10,15,17,32H,4,8-9,11-14H2,1-3H3/t17-,25-/m0/s1.
What are the key properties of 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-(3-hydroxyazetidin-1-yl)acetamide?
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-(3-hydroxyazetidin-1-yl)acetamide has a molecular weight of 456.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(3-hydroxyazetidin-1-yl)acetamide is sourced from PubChem (CID 122683572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).