(2S)-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]-4-methylpiperazine-1-carboxamide

C23H27F2N5O — CID 134273990

About (2S)-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]-4-methylpiperazine-1-carboxamide

(2S)-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]-4-methylpiperazine-1-carboxamide (PubChem CID 134273990) has the molecular formula C23H27F2N5O and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S)-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]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-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]-4-methylpiperazine-1-carboxamide
• PubChem CID: 134273990
• Molecular Formula: C23H27F2N5O
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.22
• IUPAC Name: (2S)-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]-4-methylpiperazine-1-carboxamide
• SMILES: CN1CCN(C(N)=O)[C@@H]([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1
• InChI: InChI=1S/C23H27F2N5O/c1-22(2)14-7-8-23(22,18-12-29(3)9-10-30(18)21(26)31)20-13(14)11-17(27-28-20)19-15(24)5-4-6-16(19)25/h4-6,11,14,18H,7-10,12H2,1-3H3,(H2,26,31)/t14-,18+,23-/m0/s1
• InChIKey: BOLZYLXSHVQHBZ-IJRIMCCZSA-N
• XLogP: 3.27
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-4-methylpiperazine-1-carboxamide?

The IUPAC name of (2S)-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]-4-methylpiperazine-1-carboxamide (CID 134273990) is (2S)-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]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for (2S)-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]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for (2S)-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]-4-methylpiperazine-1-carboxamide is CN1CCN(C(N)=O)[C@@H]([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1.

What is the InChIKey of (2S)-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]-4-methylpiperazine-1-carboxamide?

The InChIKey is BOLZYLXSHVQHBZ-IJRIMCCZSA-N. The full InChI is InChI=1S/C23H27F2N5O/c1-22(2)14-7-8-23(22,18-12-29(3)9-10-30(18)21(26)31)20-13(14)11-17(27-28-20)19-15(24)5-4-6-16(19)25/h4-6,11,14,18H,7-10,12H2,1-3H3,(H2,26,31)/t14-,18+,23-/m0/s1.

What are the key properties of (2S)-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]-4-methylpiperazine-1-carboxamide?

(2S)-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]-4-methylpiperazine-1-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 134273990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).