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

C23H26BrNO2 — CID 123650475

IUPAC(6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC=C(C)C[C@@]1(c2ccccc2)CCN(C(C)c2ccc(Br)cc2C)C(=O)O1
InChIInChI=1S/C23H26BrNO2/c1-16(2)15-23(19-8-6-5-7-9-19)12-13-25(22(26)27-23)18(4)21-11-10-20(24)14-17(21)3/h5-11,14,18H,1,12-13,15H2,2-4H3/t18?,23-/m1/s1
InChIKeyVCRBQZUJSXEBMO-WBPHRXDCSA-N
MW428.37 g/mol
LogP6.52
Rot. Bonds5

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

(6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 123650475) has the molecular formula C23H26BrNO2 and a molecular weight of 428.37 g/mol. Its IUPAC name is (6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID123650475
Molecular FormulaC23H26BrNO2
Molecular Weight428.37 g/mol
Exact Mass427.11
IUPAC Name(6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC=C(C)C[C@@]1(c2ccccc2)CCN(C(C)c2ccc(Br)cc2C)C(=O)O1
InChIInChI=1S/C23H26BrNO2/c1-16(2)15-23(19-8-6-5-7-9-19)12-13-25(22(26)27-23)18(4)21-11-10-20(24)14-17(21)3/h5-11,14,18H,1,12-13,15H2,2-4H3/t18?,23-/m1/s1
InChIKeyVCRBQZUJSXEBMO-WBPHRXDCSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 76656332
(6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 58102399
CID 88570474
CID 88570474
(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 58102364
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 66601065
ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate
CID 143929411
3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
CID 87068618
(6R)-3-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 66857087
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
CID 90711473
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane
CID 140575471
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
CID 70933267

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one (CID 123650475) is (6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one is C=C(C)C[C@@]1(c2ccccc2)CCN(C(C)c2ccc(Br)cc2C)C(=O)O1.
What is the InChIKey of (6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is VCRBQZUJSXEBMO-WBPHRXDCSA-N. The full InChI is InChI=1S/C23H26BrNO2/c1-16(2)15-23(19-8-6-5-7-9-19)12-13-25(22(26)27-23)18(4)21-11-10-20(24)14-17(21)3/h5-11,14,18H,1,12-13,15H2,2-4H3/t18?,23-/m1/s1.
What are the key properties of (6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[1-(4-bromo-2-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 (6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 123650475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).