(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C27H32N4O3 — CID 54625632

About (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54625632) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54625632
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccn2)Oc2ncc(-c3ccccc3)cc2C1=O
• InChI: InChI=1S/C27H32N4O3/c1-19-15-31(20(2)18-32)27(33)24-13-22(21-9-5-4-6-10-21)14-29-26(24)34-25(19)17-30(3)16-23-11-7-8-12-28-23/h4-14,19-20,25,32H,15-18H2,1-3H3/t19-,20+,25-/m0/s1
• InChIKey: ASOFPUVKROHGDX-DFIYOIEZSA-N
• XLogP: 3.50
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54625632) is (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccn2)Oc2ncc(-c3ccccc3)cc2C1=O.

What is the InChIKey of (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is ASOFPUVKROHGDX-DFIYOIEZSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19-15-31(20(2)18-32)27(33)24-13-22(21-9-5-4-6-10-21)14-29-26(24)34-25(19)17-30(3)16-23-11-7-8-12-28-23/h4-14,19-20,25,32H,15-18H2,1-3H3/t19-,20+,25-/m0/s1.

What are the key properties of (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 460.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54625632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).