methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate

C22H23BrFNO4 — CID 66856533

IUPACmethyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate
SMILESCOC(=O)CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2cccc(Br)c2)C(=O)O1
InChIInChI=1S/C22H23BrFNO4/c1-15(16-4-3-5-18(23)14-16)25-13-12-22(29-21(25)27,11-10-20(26)28-2)17-6-8-19(24)9-7-17/h3-9,14-15H,10-13H2,1-2H3/t15-,22+/m0/s1
InChIKeyXFTRJUZWJDHOSV-OYHNWAKOSA-N
MW464.33 g/mol
LogP5.34
Rot. Bonds6

About methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate

methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate (PubChem CID 66856533) has the molecular formula C22H23BrFNO4 and a molecular weight of 464.33 g/mol. Its IUPAC name is methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate
PubChem CID66856533
Molecular FormulaC22H23BrFNO4
Molecular Weight464.33 g/mol
Exact Mass463.08
IUPAC Namemethyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate
SMILESCOC(=O)CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2cccc(Br)c2)C(=O)O1
InChIInChI=1S/C22H23BrFNO4/c1-15(16-4-3-5-18(23)14-16)25-13-12-22(29-21(25)27,11-10-20(26)28-2)17-6-8-19(24)9-7-17/h3-9,14-15H,10-13H2,1-2H3/t15-,22+/m0/s1
InChIKeyXFTRJUZWJDHOSV-OYHNWAKOSA-N
XLogP5.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.33
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735
3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66856649
3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66857616
(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109313
6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 159852700
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
CID 70933267
3-[3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66857079
3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68724989
methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate
CID 68723392
3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66856847
(6R)-6-(2-aminoethyl)-3-[(1S)-1-[3-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68725761

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate?
The IUPAC name of methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate (CID 66856533) is methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate?
The canonical SMILES for methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate is COC(=O)CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2cccc(Br)c2)C(=O)O1.
What is the InChIKey of methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate?
The InChIKey is XFTRJUZWJDHOSV-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H23BrFNO4/c1-15(16-4-3-5-18(23)14-16)25-13-12-22(29-21(25)27,11-10-20(26)28-2)17-6-8-19(24)9-7-17/h3-9,14-15H,10-13H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate?
methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate has a molecular weight of 464.33 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6R)-3-[(1S)-1-(3-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoate is sourced from PubChem (CID 66856533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).