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

C21H21BrFNO2 — CID 53472941

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccccc2F)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C21H21BrFNO2/c1-3-12-21(18-6-4-5-7-19(18)23)13-14-24(20(25)26-21)15(2)16-8-10-17(22)11-9-16/h3-11,15H,1,12-14H2,2H3/t15-,21?/m0/s1
InChIKeyOTIXNHYVEIKVRM-ZDGMYTEDSA-N
MW418.31 g/mol
LogP5.96
Rot. Bonds5

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

3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 53472941) has the molecular formula C21H21BrFNO2 and a molecular weight of 418.31 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID53472941
Molecular FormulaC21H21BrFNO2
Molecular Weight418.31 g/mol
Exact Mass417.07
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccccc2F)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C21H21BrFNO2/c1-3-12-21(18-6-4-5-7-19(18)23)13-14-24(20(25)26-21)15(2)16-8-10-17(22)11-9-16/h3-11,15H,1,12-14H2,2H3/t15-,21?/m0/s1
InChIKeyOTIXNHYVEIKVRM-ZDGMYTEDSA-N
XLogP5.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.96
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 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 53472941) is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccccc2F)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is OTIXNHYVEIKVRM-ZDGMYTEDSA-N. The full InChI is InChI=1S/C21H21BrFNO2/c1-3-12-21(18-6-4-5-7-19(18)23)13-14-24(20(25)26-21)15(2)16-8-10-17(22)11-9-16/h3-11,15H,1,12-14H2,2H3/t15-,21?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 418.31 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 53472941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).