2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid

C22H24F2N4O2 — CID 134262423

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

2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid (PubChem CID 134262423) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid
• PubChem CID: 134262423
• Molecular Formula: C22H24F2N4O2
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.19
• IUPAC Name: 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid
• SMILES: CC1(C)[C@H]2CC[C@]1(C1CNCCN1C(=O)O)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C22H24F2N4O2/c1-21(2)13-6-7-22(21,17-11-25-8-9-28(17)20(29)30)19-12(13)10-16(26-27-19)18-14(23)4-3-5-15(18)24/h3-5,10,13,17,25H,6-9,11H2,1-2H3,(H,29,30)/t13-,17?,22-/m0/s1
• InChIKey: RNOSHRKGUUGBJD-SSJNCOEUSA-N
• XLogP: 3.53
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid (CID 134262423) is 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid is CC1(C)[C@H]2CC[C@]1(C1CNCCN1C(=O)O)c1nnc(-c3c(F)cccc3F)cc12.

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

The InChIKey is RNOSHRKGUUGBJD-SSJNCOEUSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-21(2)13-6-7-22(21,17-11-25-8-9-28(17)20(29)30)19-12(13)10-16(26-27-19)18-14(23)4-3-5-15(18)24/h3-5,10,13,17,25H,6-9,11H2,1-2H3,(H,29,30)/t13-,17?,22-/m0/s1.

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

2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134262423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).