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

C38H42N4O7 — CID 44501414

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

1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (PubChem CID 44501414) has the molecular formula C38H42N4O7 and a molecular weight of 666.78 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]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-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
• PubChem CID: 44501414
• Molecular Formula: C38H42N4O7
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.31
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]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)Cc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C38H42N4O7/c1-25-20-42(26(2)23-43)37(44)18-28-17-29(39-38(45)40-30-12-16-34-35(19-30)47-24-46-34)11-15-33(28)49-36(25)22-41(3)21-27-9-13-32(14-10-27)48-31-7-5-4-6-8-31/h4-17,19,25-26,36,43H,18,20-24H2,1-3H3,(H2,39,40,45)/t25-,26-,36-/m1/s1
• InChIKey: OYNIYJJSCYRIFI-PDOBOUQHSA-N
• XLogP: 6.13
• TPSA: 121.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]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-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (CID 44501414) is 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]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-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]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-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]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)Cc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is OYNIYJJSCYRIFI-PDOBOUQHSA-N. The full InChI is InChI=1S/C38H42N4O7/c1-25-20-42(26(2)23-43)37(44)18-28-17-29(39-38(45)40-30-12-16-34-35(19-30)47-24-46-34)11-15-33(28)49-36(25)22-41(3)21-27-9-13-32(14-10-27)48-31-7-5-4-6-8-31/h4-17,19,25-26,36,43H,18,20-24H2,1-3H3,(H2,39,40,45)/t25-,26-,36-/m1/s1.

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

1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea has a molecular weight of 666.78 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is sourced from PubChem (CID 44501414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).