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

C28H37N3O3 — CID 54629196

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

(2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54629196) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54629196
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: (2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-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)Cc2ccccc2)Oc2ncc(C3=CCCCC3)cc2C1=O
• InChI: InChI=1S/C28H37N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4,6-7,10-12,14-15,20-21,26,32H,5,8-9,13,16-19H2,1-3H3/t20-,21+,26-/m0/s1
• InChIKey: KHGWYQNTVNQZQS-UZINWLIJSA-N
• XLogP: 4.39
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54629196) is (2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

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

The canonical SMILES for (2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-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)Cc2ccccc2)Oc2ncc(C3=CCCCC3)cc2C1=O.

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

The InChIKey is KHGWYQNTVNQZQS-UZINWLIJSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4,6-7,10-12,14-15,20-21,26,32H,5,8-9,13,16-19H2,1-3H3/t20-,21+,26-/m0/s1.

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

(2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 463.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54629196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).