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

C28H31FN4O4 — CID 44505091

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

1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea (PubChem CID 44505091) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea
• PubChem CID: 44505091
• Molecular Formula: C28H31FN4O4
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.23
• IUPAC Name: 1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O
• InChI: InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)27(35)24-13-21(20-9-11-22(29)12-10-20)14-30-26(24)37-25(18)16-32(3)28(36)31-23-7-5-4-6-8-23/h4-14,18-19,25,34H,15-17H2,1-3H3,(H,31,36)/t18-,19+,25-/m0/s1
• InChIKey: KZYFFLDGACPOTG-CEYNDMKZSA-N
• XLogP: 4.27
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea (CID 44505091) is 1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea.

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

The canonical SMILES for 1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ncc(-c3ccc(F)cc3)cc2C1=O.

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

The InChIKey is KZYFFLDGACPOTG-CEYNDMKZSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)27(35)24-13-21(20-9-11-22(29)12-10-20)14-30-26(24)37-25(18)16-32(3)28(36)31-23-7-5-4-6-8-23/h4-14,18-19,25,34H,15-17H2,1-3H3,(H,31,36)/t18-,19+,25-/m0/s1.

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

1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea has a molecular weight of 506.58 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 44505091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).