(6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one

C23H26BrNO2 — CID 58102399

IUPAC(6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC=C(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)c(C)c2)C(=O)O1
InChIInChI=1S/C23H26BrNO2/c1-16(2)15-23(20-8-6-5-7-9-20)12-13-25(22(26)27-23)18(4)19-10-11-21(24)17(3)14-19/h5-11,14,18H,1,12-13,15H2,2-4H3/t18-,23-/m0/s1
InChIKeyWGMVMWOYRRWKKQ-MBSDFSHPSA-N
MW428.37 g/mol
LogP6.52
Rot. Bonds5

About (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58102399) has the molecular formula C23H26BrNO2 and a molecular weight of 428.37 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID58102399
Molecular FormulaC23H26BrNO2
Molecular Weight428.37 g/mol
Exact Mass427.11
IUPAC Name(6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC=C(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)c(C)c2)C(=O)O1
InChIInChI=1S/C23H26BrNO2/c1-16(2)15-23(20-8-6-5-7-9-20)12-13-25(22(26)27-23)18(4)19-10-11-21(24)17(3)14-19/h5-11,14,18H,1,12-13,15H2,2-4H3/t18-,23-/m0/s1
InChIKeyWGMVMWOYRRWKKQ-MBSDFSHPSA-N
XLogP6.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one (CID 58102399) is (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one is C=C(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)c(C)c2)C(=O)O1.
What is the InChIKey of (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is WGMVMWOYRRWKKQ-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H26BrNO2/c1-16(2)15-23(20-8-6-5-7-9-20)12-13-25(22(26)27-23)18(4)19-10-11-21(24)17(3)14-19/h5-11,14,18H,1,12-13,15H2,2-4H3/t18-,23-/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 428.37 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58102399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).