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

C33H40N4O7 — CID 54614199

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

1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea (PubChem CID 54614199) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea
• PubChem CID: 54614199
• Molecular Formula: C33H40N4O7
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.29
• IUPAC Name: 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc4c(c2)OCO4)O3)cc1
• InChI: InChI=1S/C33H40N4O7/c1-21-16-37(22(2)19-38)32(39)15-24-14-26(35-33(40)34-25-6-9-27(41-4)10-7-25)8-12-28(24)44-31(21)18-36(3)17-23-5-11-29-30(13-23)43-20-42-29/h5-14,21-22,31,38H,15-20H2,1-4H3,(H2,34,35,40)/t21-,22+,31+/m0/s1
• InChIKey: DQJYFANLKKDTSM-BTOMHAHJSA-N
• XLogP: 4.35
• TPSA: 121.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea (CID 54614199) is 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea.

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

The canonical SMILES for 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc4c(c2)OCO4)O3)cc1.

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

The InChIKey is DQJYFANLKKDTSM-BTOMHAHJSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-21-16-37(22(2)19-38)32(39)15-24-14-26(35-33(40)34-25-6-9-27(41-4)10-7-25)8-12-28(24)44-31(21)18-36(3)17-23-5-11-29-30(13-23)43-20-42-29/h5-14,21-22,31,38H,15-20H2,1-4H3,(H2,34,35,40)/t21-,22+,31+/m0/s1.

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

1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 604.70 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 54614199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).