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

C22H26N4O3 — CID 54621047

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

4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile (PubChem CID 54621047) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
• PubChem CID: 54621047
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
• SMILES: CNC[C@@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C22H26N4O3/c1-14-12-26(15(2)13-27)22(28)19-8-18(17-6-4-16(9-23)5-7-17)10-25-21(19)29-20(14)11-24-3/h4-8,10,14-15,20,24,27H,11-13H2,1-3H3/t14-,15+,20-/m0/s1
• InChIKey: NJXNKRIVPGIBIS-MDOVXXIYSA-N
• XLogP: 2.06
• TPSA: 98.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile (CID 54621047) is 4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile.

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

The canonical SMILES for 4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile is CNC[C@@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

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

The InChIKey is NJXNKRIVPGIBIS-MDOVXXIYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14-12-26(15(2)13-27)22(28)19-8-18(17-6-4-16(9-23)5-7-17)10-25-21(19)29-20(14)11-24-3/h4-8,10,14-15,20,24,27H,11-13H2,1-3H3/t14-,15+,20-/m0/s1.

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

4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile has a molecular weight of 394.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile is sourced from PubChem (CID 54621047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).