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

C26H27FN2O4 — CID 59635635

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

(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 59635635) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-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-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
• PubChem CID: 59635635
• Molecular Formula: C26H27FN2O4
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.20
• IUPAC Name: (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C26H27FN2O4/c1-18(19-3-5-20(6-4-19)21-7-12-24(31)28-17-21)29-15-14-26(13-2-16-30,33-25(29)32)22-8-10-23(27)11-9-22/h3-12,17-18,30H,2,13-16H2,1H3,(H,28,31)/t18-,26+/m0/s1
• InChIKey: VPZOFKJQKKKCRL-HFJWLAOPSA-N
• XLogP: 4.75
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-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-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 59635635) is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-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-pyridin-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-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)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-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?

The InChIKey is VPZOFKJQKKKCRL-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-18(19-3-5-20(6-4-19)21-7-12-24(31)28-17-21)29-15-14-26(13-2-16-30,33-25(29)32)22-8-10-23(27)11-9-22/h3-12,17-18,30H,2,13-16H2,1H3,(H,28,31)/t18-,26+/m0/s1.

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

(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 450.51 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 59635635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).