3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile

C29H31FN4O3 — CID 54622048

About 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile

3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile (PubChem CID 54622048) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
• PubChem CID: 54622048
• Molecular Formula: C29H31FN4O3
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.24
• IUPAC Name: 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1
• InChI: InChI=1S/C29H31FN4O3/c1-19-15-34(20(2)18-35)29(36)26-12-24(23-6-4-5-22(11-23)13-31)14-32-28(26)37-27(19)17-33(3)16-21-7-9-25(30)10-8-21/h4-12,14,19-20,27,35H,15-18H2,1-3H3/t19-,20-,27-/m0/s1
• InChIKey: WSCXCCZAXFYMKM-OSOCVKALSA-N
• XLogP: 4.11
• TPSA: 89.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?

The IUPAC name of 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile (CID 54622048) is 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile.

What is the SMILES notation for 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?

The canonical SMILES for 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)Cc1ccc(F)cc1.

What is the InChIKey of 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?

The InChIKey is WSCXCCZAXFYMKM-OSOCVKALSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-19-15-34(20(2)18-35)29(36)26-12-24(23-6-4-5-22(11-23)13-31)14-32-28(26)37-27(19)17-33(3)16-21-7-9-25(30)10-8-21/h4-12,14,19-20,27,35H,15-18H2,1-3H3/t19-,20-,27-/m0/s1.

What are the key properties of 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?

3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile has a molecular weight of 502.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile is sourced from PubChem (CID 54622048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).