3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide

C22H25BrN2O3 — CID 58109479

IUPAC3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide
SMILESCC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C22H25BrN2O3/c1-2-19(16-8-10-18(23)11-9-16)25-15-14-22(28-21(25)27,13-12-20(24)26)17-6-4-3-5-7-17/h3-11,19H,2,12-15H2,1H3,(H2,24,26)/t19-,22+/m0/s1
InChIKeyBXOLXXBNXLOVCF-SIKLNZKXSA-N
MW445.36 g/mol
LogP4.90
Rot. Bonds7

About 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide

3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide (PubChem CID 58109479) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide
PubChem CID58109479
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide
SMILESCC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C22H25BrN2O3/c1-2-19(16-8-10-18(23)11-9-16)25-15-14-22(28-21(25)27,13-12-20(24)26)17-6-4-3-5-7-17/h3-11,19H,2,12-15H2,1H3,(H2,24,26)/t19-,22+/m0/s1
InChIKeyBXOLXXBNXLOVCF-SIKLNZKXSA-N
XLogP4.90
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide (CID 58109479) is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide is CC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide?
The InChIKey is BXOLXXBNXLOVCF-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-2-19(16-8-10-18(23)11-9-16)25-15-14-22(28-21(25)27,13-12-20(24)26)17-6-4-3-5-7-17/h3-11,19H,2,12-15H2,1H3,(H2,24,26)/t19-,22+/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide?
3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide has a molecular weight of 445.36 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 58109479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).