[(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

C26H26F2N4O2 — CID 134273977

About [(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

[(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 (PubChem CID 134273977) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 134273977
• Molecular Formula: C26H26F2N4O2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.20
• IUPAC Name: [(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
• SMILES: CC1(C)[C@H]2CC[C@]1([C@H]1CCCN(C(=O)c3ccno3)C1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C26H26F2N4O2/c1-25(2)17-8-10-26(25,15-5-4-12-32(14-15)24(33)21-9-11-29-34-21)23-16(17)13-20(30-31-23)22-18(27)6-3-7-19(22)28/h3,6-7,9,11,13,15,17H,4-5,8,10,12,14H2,1-2H3/t15-,17-,26-/m0/s1
• InChIKey: SRILMUFDLUPYGO-ZRFOLKJESA-N
• XLogP: 5.12
• TPSA: 72.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC1(C)[C@H]2CC[C@]1([C@H]1CCCN(C(=O)c3ccno3)C1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of [(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?

The InChIKey is SRILMUFDLUPYGO-ZRFOLKJESA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-25(2)17-8-10-26(25,15-5-4-12-32(14-15)24(33)21-9-11-29-34-21)23-16(17)13-20(30-31-23)22-18(27)6-3-7-19(22)28/h3,6-7,9,11,13,15,17H,4-5,8,10,12,14H2,1-2H3/t15-,17-,26-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 464.52 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 134273977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).