2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile

C35H38F2N8O3 — CID 146789488

About 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile

2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile (PubChem CID 146789488) has the molecular formula C35H38F2N8O3 and a molecular weight of 656.74 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile
• PubChem CID: 146789488
• Molecular Formula: C35H38F2N8O3
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.30
• IUPAC Name: 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile
• SMILES: CC1=C(c2cc(F)c(O[C@H]3CCN(C(=O)CC#N)C[C@H]3F)c(C#N)c2)/N=C(/Nc2ccc(N3CCN(C4COC4)CC3)cc2)N=CCC1
• InChI: InChI=1S/C35H38F2N8O3/c1-23-3-2-11-40-35(41-26-4-6-27(7-5-26)43-13-15-44(16-14-43)28-21-47-22-28)42-33(23)24-17-25(19-39)34(29(36)18-24)48-31-9-12-45(20-30(31)37)32(46)8-10-38/h4-7,11,17-18,28,30-31H,2-3,8-9,12-16,20-22H2,1H3,(H,41,42)/t30-,31+/m1/s1
• InChIKey: RVNMQCOGOADCAA-JSOSNVBQSA-N
• XLogP: 4.51
• TPSA: 129.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile (CID 146789488) is 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile is CC1=C(c2cc(F)c(O[C@H]3CCN(C(=O)CC#N)C[C@H]3F)c(C#N)c2)/N=C(/Nc2ccc(N3CCN(C4COC4)CC3)cc2)N=CCC1.

What is the InChIKey of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile?

The InChIKey is RVNMQCOGOADCAA-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H38F2N8O3/c1-23-3-2-11-40-35(41-26-4-6-27(7-5-26)43-13-15-44(16-14-43)28-21-47-22-28)42-33(23)24-17-25(19-39)34(29(36)18-24)48-31-9-12-45(20-30(31)37)32(46)8-10-38/h4-7,11,17-18,28,30-31H,2-3,8-9,12-16,20-22H2,1H3,(H,41,42)/t30-,31+/m1/s1.

What are the key properties of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile?

2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile has a molecular weight of 656.74 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-3-fluoro-5-[7-methyl-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5,6-dihydro-1,3-diazocin-8-yl]benzonitrile is sourced from PubChem (CID 146789488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).