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

C27H33N3O6 — CID 54619190

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

(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54619190) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54619190
• Molecular Formula: C27H33N3O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.24
• IUPAC Name: (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19+,25-/m0/s1
• InChIKey: KFAQLLCHSMBKLV-CEYNDMKZSA-N
• XLogP: 2.16
• TPSA: 93.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54619190) is (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

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

The canonical SMILES for (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2.

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

The InChIKey is KFAQLLCHSMBKLV-CEYNDMKZSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19+,25-/m0/s1.

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

(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 495.58 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54619190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).