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

C28H27F2N3O2 — CID 118044909

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

[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone (PubChem CID 118044909) has the molecular formula C28H27F2N3O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone
• PubChem CID: 118044909
• Molecular Formula: C28H27F2N3O2
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.21
• IUPAC Name: [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone
• SMILES: CC1(C)[C@H]2CC[C@]1(C(=O)N1CC(OCc3ccccc3)C1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C28H27F2N3O2/c1-27(2)20-11-12-28(27,26(34)33-14-18(15-33)35-16-17-7-4-3-5-8-17)25-19(20)13-23(31-32-25)24-21(29)9-6-10-22(24)30/h3-10,13,18,20H,11-12,14-16H2,1-2H3/t20-,28+/m0/s1
• InChIKey: LFKZQNWRAZENNJ-WTYVLRPYSA-N
• XLogP: 5.00
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone?

The IUPAC name of [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone (CID 118044909) is [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone.

What is the SMILES notation for [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone?

The canonical SMILES for [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone is CC1(C)[C@H]2CC[C@]1(C(=O)N1CC(OCc3ccccc3)C1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone?

The InChIKey is LFKZQNWRAZENNJ-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H27F2N3O2/c1-27(2)20-11-12-28(27,26(34)33-14-18(15-33)35-16-17-7-4-3-5-8-17)25-19(20)13-23(31-32-25)24-21(29)9-6-10-22(24)30/h3-10,13,18,20H,11-12,14-16H2,1-2H3/t20-,28+/m0/s1.

What are the key properties of [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone?

[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone has a molecular weight of 475.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone is sourced from PubChem (CID 118044909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).