(3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one

C23H25NO3 — CID 102031965

IUPAC(3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one
SMILESC=CC[C@@]1(COC)OC(=O)[C@](C)(Cc2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-4-15-23(17-26-3)20(19-13-9-6-10-14-19)24-22(2,21(25)27-23)16-18-11-7-5-8-12-18/h4-14H,1,15-17H2,2-3H3/t22-,23-/m0/s1
InChIKeySLFCNNNXSJODPA-GOTSBHOMSA-N
MW363.46 g/mol
LogP4.00
Rot. Bonds7

About (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one

(3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one (PubChem CID 102031965) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one.

Molecular Properties

Compound Name(3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one
PubChem CID102031965
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one
SMILESC=CC[C@@]1(COC)OC(=O)[C@](C)(Cc2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-4-15-23(17-26-3)20(19-13-9-6-10-14-19)24-22(2,21(25)27-23)16-18-11-7-5-8-12-18/h4-14H,1,15-17H2,2-3H3/t22-,23-/m0/s1
InChIKeySLFCNNNXSJODPA-GOTSBHOMSA-N
XLogP4.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one?
The IUPAC name of (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one (CID 102031965) is (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one.
What is the SMILES notation for (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one?
The canonical SMILES for (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one is C=CC[C@@]1(COC)OC(=O)[C@](C)(Cc2ccccc2)N=C1c1ccccc1.
What is the InChIKey of (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one?
The InChIKey is SLFCNNNXSJODPA-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H25NO3/c1-4-15-23(17-26-3)20(19-13-9-6-10-14-19)24-22(2,21(25)27-23)16-18-11-7-5-8-12-18/h4-14H,1,15-17H2,2-3H3/t22-,23-/m0/s1.
What are the key properties of (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one?
(3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one has a molecular weight of 363.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one is sourced from PubChem (CID 102031965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).