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

C29H33FN2O4 — CID 58109567

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

(6S)-3-[(1S)-1-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (PubChem CID 58109567) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
• PubChem CID: 58109567
• Molecular Formula: C29H33FN2O4
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.24
• IUPAC Name: (6S)-3-[(1S)-1-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
• SMILES: Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)cc(C)[n+]1[O-]
• InChI: InChI=1S/C29H33FN2O4/c1-19-16-24(17-20(2)32(19)35)23-8-6-22(7-9-23)21(3)31-15-14-29(36-27(31)33,18-28(4,5)34)25-10-12-26(30)13-11-25/h6-13,16-17,21,34H,14-15,18H2,1-5H3/t21-,29-/m0/s1
• InChIKey: ADGFOJSWYMWCGR-LGGPFLRQSA-N
• XLogP: 5.70
• TPSA: 76.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[(1S)-1-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (CID 58109567) is (6S)-3-[(1S)-1-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

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

The canonical SMILES for (6S)-3-[(1S)-1-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)cc(C)[n+]1[O-].

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

The InChIKey is ADGFOJSWYMWCGR-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-19-16-24(17-20(2)32(19)35)23-8-6-22(7-9-23)21(3)31-15-14-29(36-27(31)33,18-28(4,5)34)25-10-12-26(30)13-11-25/h6-13,16-17,21,34H,14-15,18H2,1-5H3/t21-,29-/m0/s1.

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

(6S)-3-[(1S)-1-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one has a molecular weight of 492.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).