lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate

C45H56AlF2LiN2O9 — CID 159909018

About lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate

lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate (PubChem CID 159909018) has the molecular formula C45H56AlF2LiN2O9 and a molecular weight of 840.87 g/mol. Its IUPAC name is lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate
• PubChem CID: 159909018
• Molecular Formula: C45H56AlF2LiN2O9
• Molecular Weight: 840.87 g/mol
• Exact Mass: 840.39
• IUPAC Name: lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)N2CC[C@](CCCO)(c3ccc(F)cc3)OC2=O)cc1.C[C@@H](c1ccc(CO)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C23H26FNO5.C22H26FNO4.Al.Li.4H/c1-16(17-4-6-18(7-5-17)21(27)29-2)25-14-13-23(12-3-15-26,30-22(25)28)19-8-10-20(24)11-9-19;1-16(18-5-3-17(15-26)4-6-18)24-13-12-22(11-2-14-25,28-21(24)27)19-7-9-20(23)10-8-19;;;;;;/h4-11,16,26H,3,12-15H2,1-2H3;3-10,16,25-26H,2,11-15H2,1H3;;;;;;/q;;;+1;;;;-1/t16-,23+;16-,22+;;;;;;/m00....../s1
• InChIKey: UKHJEBDJIQMGID-ZLXQRNHLSA-N
• XLogP: 4.01
• TPSA: 146.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	840.87
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

The IUPAC name of lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate (CID 159909018) is lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate.

What is the SMILES notation for lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

The canonical SMILES for lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate is COC(=O)c1ccc([C@H](C)N2CC[C@](CCCO)(c3ccc(F)cc3)OC2=O)cc1.C[C@@H](c1ccc(CO)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

The InChIKey is UKHJEBDJIQMGID-ZLXQRNHLSA-N. The full InChI is InChI=1S/C23H26FNO5.C22H26FNO4.Al.Li.4H/c1-16(17-4-6-18(7-5-17)21(27)29-2)25-14-13-23(12-3-15-26,30-22(25)28)19-8-10-20(24)11-9-19;1-16(18-5-3-17(15-26)4-6-18)24-13-12-22(11-2-14-25,28-21(24)27)19-7-9-20(23)10-8-19;;;;;;/h4-11,16,26H,3,12-15H2,1-2H3;3-10,16,25-26H,2,11-15H2,1H3;;;;;;/q;;;+1;;;;-1/t16-,23+;16-,22+;;;;;;/m00....../s1.

What are the key properties of lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate has a molecular weight of 840.87 g/mol, XLogP of 4.01, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;hydride;methyl 4-[(1S)-1-[(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate is sourced from PubChem (CID 159909018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).