1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea

C22H33BrN4O4 — CID 46904122

About 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea

1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea (PubChem CID 46904122) has the molecular formula C22H33BrN4O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea
• PubChem CID: 46904122
• Molecular Formula: C22H33BrN4O4
• Molecular Weight: 497.43 g/mol
• Exact Mass: 496.17
• IUPAC Name: 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H33BrN4O4/c1-14-11-27(15(2)13-28)21(29)18-9-16(23)10-24-20(18)31-19(14)12-26(3)22(30)25-17-7-5-4-6-8-17/h9-10,14-15,17,19,28H,4-8,11-13H2,1-3H3,(H,25,30)/t14-,15-,19+/m0/s1
• InChIKey: OGZPXVICVFGSKM-YZVOILCLSA-N
• XLogP: 3.04
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea?

The IUPAC name of 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea (CID 46904122) is 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea.

What is the SMILES notation for 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea?

The canonical SMILES for 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@@H]1CN(C)C(=O)NC1CCCCC1.

What is the InChIKey of 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea?

The InChIKey is OGZPXVICVFGSKM-YZVOILCLSA-N. The full InChI is InChI=1S/C22H33BrN4O4/c1-14-11-27(15(2)13-28)21(29)18-9-16(23)10-24-20(18)31-19(14)12-26(3)22(30)25-17-7-5-4-6-8-17/h9-10,14-15,17,19,28H,4-8,11-13H2,1-3H3,(H,25,30)/t14-,15-,19+/m0/s1.

What are the key properties of 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea?

1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea has a molecular weight of 497.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea is sourced from PubChem (CID 46904122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).