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

C22H24BrNO2 — CID 59532373

IUPAC(6S)-3-[(1S)-1-(4-bromophenyl)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)cc2)C(=O)O1
InChIInChI=1S/C22H24BrNO2/c1-16(2)15-22(19-7-5-4-6-8-19)13-14-24(21(25)26-22)17(3)18-9-11-20(23)12-10-18/h4-12,17H,1,13-15H2,2-3H3/t17-,22+/m0/s1
InChIKeyAWMLBYOXJWRVOD-HTAPYJJXSA-N
MW414.34 g/mol
LogP6.21
Rot. Bonds5

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

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 59532373) has the molecular formula C22H24BrNO2 and a molecular weight of 414.34 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID59532373
Molecular FormulaC22H24BrNO2
Molecular Weight414.34 g/mol
Exact Mass413.10
IUPAC Name(6S)-3-[(1S)-1-(4-bromophenyl)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)cc2)C(=O)O1
InChIInChI=1S/C22H24BrNO2/c1-16(2)15-22(19-7-5-4-6-8-19)13-14-24(21(25)26-22)17(3)18-9-11-20(23)12-10-18/h4-12,17H,1,13-15H2,2-3H3/t17-,22+/m0/s1
InChIKeyAWMLBYOXJWRVOD-HTAPYJJXSA-N
XLogP6.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 56.21
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 (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one (CID 59532373) is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-(4-bromophenyl)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)cc2)C(=O)O1.
What is the InChIKey of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is AWMLBYOXJWRVOD-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H24BrNO2/c1-16(2)15-22(19-7-5-4-6-8-19)13-14-24(21(25)26-22)17(3)18-9-11-20(23)12-10-18/h4-12,17H,1,13-15H2,2-3H3/t17-,22+/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 414.34 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 59532373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).