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

C43H48Br2FN3O7 — CID 68726248

IUPAC3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC[C@@H](c1ccc(Br)cc1)N1CC[C@](C[C@@H](O)CO)(c2ccccc2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H26BrNO4.C21H22BrFN2O3/c1-2-20(16-8-10-18(23)11-9-16)24-13-12-22(28-21(24)27,14-19(26)15-25)17-6-4-3-5-7-17;1-14(15-2-6-17(22)7-3-15)25-13-12-21(28-20(25)27,11-10-19(24)26)16-4-8-18(23)9-5-16/h3-11,19-20,25-26H,2,12-15H2,1H3;2-9,14H,10-13H2,1H3,(H2,24,26)/t19-,20+,22+;14-,21+/m10/s1
InChIKeyJMIXMDIUZAMVRY-GMGRMFIKSA-N
MW897.68 g/mol
LogP9.03
Rot. Bonds13

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

3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 68726248) has the molecular formula C43H48Br2FN3O7 and a molecular weight of 897.68 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID68726248
Molecular FormulaC43H48Br2FN3O7
Molecular Weight897.68 g/mol
Exact Mass895.18
IUPAC Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC[C@@H](c1ccc(Br)cc1)N1CC[C@](C[C@@H](O)CO)(c2ccccc2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H26BrNO4.C21H22BrFN2O3/c1-2-20(16-8-10-18(23)11-9-16)24-13-12-22(28-21(24)27,14-19(26)15-25)17-6-4-3-5-7-17;1-14(15-2-6-17(22)7-3-15)25-13-12-21(28-20(25)27,11-10-19(24)26)16-4-8-18(23)9-5-16/h3-11,19-20,25-26H,2,12-15H2,1H3;2-9,14H,10-13H2,1H3,(H2,24,26)/t19-,20+,22+;14-,21+/m10/s1
InChIKeyJMIXMDIUZAMVRY-GMGRMFIKSA-N
XLogP9.03
TPSA142.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.68
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one (CID 68726248) is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one is CC[C@@H](c1ccc(Br)cc1)N1CC[C@](C[C@@H](O)CO)(c2ccccc2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is JMIXMDIUZAMVRY-GMGRMFIKSA-N. The full InChI is InChI=1S/C22H26BrNO4.C21H22BrFN2O3/c1-2-20(16-8-10-18(23)11-9-16)24-13-12-22(28-21(24)27,14-19(26)15-25)17-6-4-3-5-7-17;1-14(15-2-6-17(22)7-3-15)25-13-12-21(28-20(25)27,11-10-19(24)26)16-4-8-18(23)9-5-16/h3-11,19-20,25-26H,2,12-15H2,1H3;2-9,14H,10-13H2,1H3,(H2,24,26)/t19-,20+,22+;14-,21+/m10/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one?
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 897.68 g/mol, XLogP of 9.03, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 68726248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).