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

C22H24BrFN2O3 — CID 66856847

IUPAC3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESCC[C@@H](c1ccc(Br)cc1)N1CCC(CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H24BrFN2O3/c1-2-19(15-3-7-17(23)8-4-15)26-14-13-22(29-21(26)28,12-11-20(25)27)16-5-9-18(24)10-6-16/h3-10,19H,2,11-14H2,1H3,(H2,25,27)/t19-,22?/m0/s1
InChIKeyXKAXCRXKLFSHLJ-YDNXMHBPSA-N
MW463.35 g/mol
LogP5.04
Rot. Bonds7

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

3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (PubChem CID 66856847) has the molecular formula C22H24BrFN2O3 and a molecular weight of 463.35 g/mol. Its IUPAC name is 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
PubChem CID66856847
Molecular FormulaC22H24BrFN2O3
Molecular Weight463.35 g/mol
Exact Mass462.10
IUPAC Name3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESCC[C@@H](c1ccc(Br)cc1)N1CCC(CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H24BrFN2O3/c1-2-19(15-3-7-17(23)8-4-15)26-14-13-22(29-21(26)28,12-11-20(25)27)16-5-9-18(24)10-6-16/h3-10,19H,2,11-14H2,1H3,(H2,25,27)/t19-,22?/m0/s1
InChIKeyXKAXCRXKLFSHLJ-YDNXMHBPSA-N
XLogP5.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (CID 66856847) is 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is CC[C@@H](c1ccc(Br)cc1)N1CCC(CCC(N)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The InChIKey is XKAXCRXKLFSHLJ-YDNXMHBPSA-N. The full InChI is InChI=1S/C22H24BrFN2O3/c1-2-19(15-3-7-17(23)8-4-15)26-14-13-22(29-21(26)28,12-11-20(25)27)16-5-9-18(24)10-6-16/h3-10,19H,2,11-14H2,1H3,(H2,25,27)/t19-,22?/m0/s1.
What are the key properties of 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide has a molecular weight of 463.35 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 66856847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).