1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea

C33H35FN4O6S — CID 57334353

About 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea

1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea (PubChem CID 57334353) has the molecular formula C33H35FN4O6S and a molecular weight of 634.73 g/mol. Its IUPAC name is 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
• PubChem CID: 57334353
• Molecular Formula: C33H35FN4O6S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• IUPAC Name: 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
• SMILES: CC1CN(C(C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2OC1CN(C)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C33H35FN4O6S/c1-21-18-38(22(2)20-39)32(40)25-13-9-16-28(36-33(41)35-27-15-8-11-23-10-4-5-12-24(23)27)31(25)44-29(21)19-37(3)45(42,43)30-17-7-6-14-26(30)34/h4-17,21-22,29,39H,18-20H2,1-3H3,(H2,35,36,41)
• InChIKey: ATJMFQQXDOTDTE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

The IUPAC name of 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea (CID 57334353) is 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea is CC1CN(C(C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2OC1CN(C)S(=O)(=O)c1ccccc1F.

What is the InChIKey of 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

The InChIKey is ATJMFQQXDOTDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O6S/c1-21-18-38(22(2)20-39)32(40)25-13-9-16-28(36-33(41)35-27-15-8-11-23-10-4-5-12-24(23)27)31(25)44-29(21)19-37(3)45(42,43)30-17-7-6-14-26(30)34/h4-17,21-22,29,39H,18-20H2,1-3H3,(H2,35,36,41).

What are the key properties of 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea has a molecular weight of 634.73 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 57334353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).