3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea

C26H35FN4O5 — CID 153144035

About 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea

3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea (PubChem CID 153144035) has the molecular formula C26H35FN4O5 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea
• PubChem CID: 153144035
• Molecular Formula: C26H35FN4O5
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.26
• IUPAC Name: 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ncc(CC[C@@H](C)O)cc2C1=O
• InChI: InChI=1S/C26H35FN4O5/c1-16-13-31(17(2)15-32)25(34)22-11-19(6-5-18(3)33)12-28-24(22)36-23(16)14-30(4)26(35)29-21-9-7-20(27)8-10-21/h7-12,16-18,23,32-33H,5-6,13-15H2,1-4H3,(H,29,35)/t16-,17+,18+,23-/m0/s1
• InChIKey: VZEHIGUCTQQVLK-JFNLIGNMSA-N
• XLogP: 2.92
• TPSA: 115.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea?

The IUPAC name of 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea (CID 153144035) is 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea.

What is the SMILES notation for 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea?

The canonical SMILES for 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ncc(CC[C@@H](C)O)cc2C1=O.

What is the InChIKey of 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea?

The InChIKey is VZEHIGUCTQQVLK-JFNLIGNMSA-N. The full InChI is InChI=1S/C26H35FN4O5/c1-16-13-31(17(2)15-32)25(34)22-11-19(6-5-18(3)33)12-28-24(22)36-23(16)14-30(4)26(35)29-21-9-7-20(27)8-10-21/h7-12,16-18,23,32-33H,5-6,13-15H2,1-4H3,(H,29,35)/t16-,17+,18+,23-/m0/s1.

What are the key properties of 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea?

3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea has a molecular weight of 502.59 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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-methylurea is sourced from PubChem (CID 153144035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).