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-propylurea

C25H33FN4O4 — CID 54624739

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-propylurea

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-propylurea (PubChem CID 54624739) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 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-propylurea.

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-propylurea
• PubChem CID: 54624739
• Molecular Formula: C25H33FN4O4
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.25
• 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-propylurea
• SMILES: CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)21-11-19(12-28-23(21)34-22)18-6-8-20(26)9-7-18/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17+,22-/m0/s1
• InChIKey: YKNSDRHVWVPHRJ-JKSBSHDWSA-N
• XLogP: 3.16
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	3.16
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-propylurea?

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-propylurea (CID 54624739) 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-propylurea.

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-propylurea?

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-propylurea is CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

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-propylurea?

The InChIKey is YKNSDRHVWVPHRJ-JKSBSHDWSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)21-11-19(12-28-23(21)34-22)18-6-8-20(26)9-7-18/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17+,22-/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-propylurea?

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-propylurea has a molecular weight of 472.56 g/mol, XLogP of 3.16, 7 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-propylurea is sourced from PubChem (CID 54624739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).