(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

C28H32FN3O3 — CID 58485283

About (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 58485283) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
• PubChem CID: 58485283
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
• SMILES: C=C1C=CC(c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)=NN1C
• InChI: InChI=1S/C28H32FN3O3/c1-19-6-15-25(30-31(19)5)22-9-7-21(8-10-22)20(2)32-17-16-28(35-26(32)33,18-27(3,4)34)23-11-13-24(29)14-12-23/h6-15,20,34H,1,16-18H2,2-5H3/t20-,28-/m0/s1
• InChIKey: SNONJOVDXAEHIA-MMTVBGGISA-N
• XLogP: 5.50
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 58485283) is (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

What is the SMILES notation for (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The canonical SMILES for (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is C=C1C=CC(c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)=NN1C.

What is the InChIKey of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The InChIKey is SNONJOVDXAEHIA-MMTVBGGISA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-19-6-15-25(30-31(19)5)22-9-7-21(8-10-22)20(2)32-17-16-28(35-26(32)33,18-27(3,4)34)23-11-13-24(29)14-12-23/h6-15,20,34H,1,16-18H2,2-5H3/t20-,28-/m0/s1.

What are the key properties of (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

(6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 477.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-methylidenepyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58485283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).