3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one

C22H27NO4 — CID 66857258

IUPAC3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(CO)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C22H27NO4/c1-17(19-10-8-18(16-25)9-11-19)23-14-13-22(12-5-15-24,27-21(23)26)20-6-3-2-4-7-20/h2-4,6-11,17,24-25H,5,12-16H2,1H3/t17-,22?/m0/s1
InChIKeyBHVSKPTZJSEDJR-LBOXEOMUSA-N
MW369.46 g/mol
LogP3.75
Rot. Bonds7

About 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one

3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 66857258) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID66857258
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(CO)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C22H27NO4/c1-17(19-10-8-18(16-25)9-11-19)23-14-13-22(12-5-15-24,27-21(23)26)20-6-3-2-4-7-20/h2-4,6-11,17,24-25H,5,12-16H2,1H3/t17-,22?/m0/s1
InChIKeyBHVSKPTZJSEDJR-LBOXEOMUSA-N
XLogP3.75
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (CID 66857258) is 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(CO)cc1)N1CCC(CCCO)(c2ccccc2)OC1=O.
What is the InChIKey of 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is BHVSKPTZJSEDJR-LBOXEOMUSA-N. The full InChI is InChI=1S/C22H27NO4/c1-17(19-10-8-18(16-25)9-11-19)23-14-13-22(12-5-15-24,27-21(23)26)20-6-3-2-4-7-20/h2-4,6-11,17,24-25H,5,12-16H2,1H3/t17-,22?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 369.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 66857258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).