(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

C25H26FN3O4 — CID 58109474

About (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 58109474) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
• PubChem CID: 58109474
• Molecular Formula: C25H26FN3O4
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.19
• IUPAC Name: (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccc(=O)[nH]n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C25H26FN3O4/c1-17(18-3-5-19(6-4-18)22-11-12-23(31)28-27-22)29-15-14-25(13-2-16-30,33-24(29)32)20-7-9-21(26)10-8-20/h3-12,17,30H,2,13-16H2,1H3,(H,28,31)/t17-,25+/m0/s1
• InChIKey: KBXHOFLTZOWQQD-SSOJOUAXSA-N
• XLogP: 4.15
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The IUPAC name of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 58109474) is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

What is the SMILES notation for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The canonical SMILES for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(=O)[nH]n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.

What is the InChIKey of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The InChIKey is KBXHOFLTZOWQQD-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-17(18-3-5-19(6-4-18)22-11-12-23(31)28-27-22)29-15-14-25(13-2-16-30,33-24(29)32)20-7-9-21(26)10-8-20/h3-12,17,30H,2,13-16H2,1H3,(H,28,31)/t17-,25+/m0/s1.

What are the key properties of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 451.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).