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

C30H33FN4O4 — CID 54630193

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

3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (PubChem CID 54630193) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• PubChem CID: 54630193
• Molecular Formula: C30H33FN4O4
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.25
• IUPAC Name: 3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C30H33FN4O4/c1-20-17-35(21(2)19-36)29(37)24-15-23(14-13-22-9-5-4-6-10-22)16-32-28(24)39-27(20)18-34(3)30(38)33-26-12-8-7-11-25(26)31/h4-16,20-21,27,36H,17-19H2,1-3H3,(H,33,38)/b14-13+/t20-,21+,27+/m1/s1
• InChIKey: RHFWTNHRLLPROZ-VVHKNKTJSA-N
• XLogP: 4.78
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (CID 54630193) is 3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

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

The canonical SMILES for 3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1F.

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

The InChIKey is RHFWTNHRLLPROZ-VVHKNKTJSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-20-17-35(21(2)19-36)29(37)24-15-23(14-13-22-9-5-4-6-10-22)16-32-28(24)39-27(20)18-34(3)30(38)33-26-12-8-7-11-25(26)31/h4-16,20-21,27,36H,17-19H2,1-3H3,(H,33,38)/b14-13+/t20-,21+,27+/m1/s1.

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

3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 532.62 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 54630193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).