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

C22H23BrFNO2 — CID 58109416

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CC(C)N([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C22H23BrFNO2/c1-4-13-22(18-7-11-20(24)12-8-18)14-15(2)25(21(26)27-22)16(3)17-5-9-19(23)10-6-17/h4-12,15-16H,1,13-14H2,2-3H3/t15?,16-,22?/m0/s1
InChIKeyYWAIWDYBWYRKIZ-BXFSZVDSSA-N
MW432.33 g/mol
LogP6.35
Rot. Bonds5

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

3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58109416) has the molecular formula C22H23BrFNO2 and a molecular weight of 432.33 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58109416
Molecular FormulaC22H23BrFNO2
Molecular Weight432.33 g/mol
Exact Mass431.09
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CC(C)N([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C22H23BrFNO2/c1-4-13-22(18-7-11-20(24)12-8-18)14-15(2)25(21(26)27-22)16(3)17-5-9-19(23)10-6-17/h4-12,15-16H,1,13-14H2,2-3H3/t15?,16-,22?/m0/s1
InChIKeyYWAIWDYBWYRKIZ-BXFSZVDSSA-N
XLogP6.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 56.35
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-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58109416) is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CC(C)N([C@@H](C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is YWAIWDYBWYRKIZ-BXFSZVDSSA-N. The full InChI is InChI=1S/C22H23BrFNO2/c1-4-13-22(18-7-11-20(24)12-8-18)14-15(2)25(21(26)27-22)16(3)17-5-9-19(23)10-6-17/h4-12,15-16H,1,13-14H2,2-3H3/t15?,16-,22?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 432.33 g/mol, XLogP of 6.35, 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-(4-fluorophenyl)-4-methyl-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).