1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea

C34H37N5O8S — CID 71663348

About 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea

1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea (PubChem CID 71663348) has the molecular formula C34H37N5O8S and a molecular weight of 675.76 g/mol. Its IUPAC name is 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

• Compound Name: 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea
• PubChem CID: 71663348
• Molecular Formula: C34H37N5O8S
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.24
• IUPAC Name: 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4cnccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H37N5O8S/c1-21-18-39(22(2)20-40)33(41)26-7-5-9-28(37-34(42)36-27-8-4-6-23-17-35-13-12-25(23)27)32(26)47-31(21)19-38(3)48(43,44)24-10-11-29-30(16-24)46-15-14-45-29/h4-13,16-17,21-22,31,40H,14-15,18-20H2,1-3H3,(H2,36,37,42)/t21-,22+,31+/m1/s1
• InChIKey: SEEPCQGAGSGRJV-XASJVRKQSA-N
• XLogP: 4.19
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea?

The IUPAC name of 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea (CID 71663348) is 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea.

What is the SMILES notation for 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea?

The canonical SMILES for 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4cnccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea?

The InChIKey is SEEPCQGAGSGRJV-XASJVRKQSA-N. The full InChI is InChI=1S/C34H37N5O8S/c1-21-18-39(22(2)20-40)33(41)26-7-5-9-28(37-34(42)36-27-8-4-6-23-17-35-13-12-25(23)27)32(26)47-31(21)19-38(3)48(43,44)24-10-11-29-30(16-24)46-15-14-45-29/h4-13,16-17,21-22,31,40H,14-15,18-20H2,1-3H3,(H2,36,37,42)/t21-,22+,31+/m1/s1.

What are the key properties of 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea?

1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea has a molecular weight of 675.76 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 71663348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).