1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea

C32H38N4O6 — CID 44501653

About 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (PubChem CID 44501653) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
• PubChem CID: 44501653
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)Cc1ccccc1
• InChI: InChI=1S/C32H38N4O6/c1-21-16-36(22(2)19-37)31(38)14-24-13-25(33-32(39)34-26-10-12-28-29(15-26)41-20-40-28)9-11-27(24)42-30(21)18-35(3)17-23-7-5-4-6-8-23/h4-13,15,21-22,30,37H,14,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,30+/m1/s1
• InChIKey: RFTPLWHFAQYYKK-WOGZVKCMSA-N
• XLogP: 4.34
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (CID 44501653) is 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)Cc1ccccc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?

The InChIKey is RFTPLWHFAQYYKK-WOGZVKCMSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-21-16-36(22(2)19-37)31(38)14-24-13-25(33-32(39)34-26-10-12-28-29(15-26)41-20-40-28)9-11-27(24)42-30(21)18-35(3)17-23-7-5-4-6-8-23/h4-13,15,21-22,30,37H,14,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,30+/m1/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?

1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea has a molecular weight of 574.68 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is sourced from PubChem (CID 44501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).