(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

C22H25BrF2N2O2 — CID 58109313

IUPAC(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCNCCF)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H25BrF2N2O2/c1-16(17-2-6-19(23)7-3-17)27-15-11-22(29-21(27)28,10-13-26-14-12-24)18-4-8-20(25)9-5-18/h2-9,16,26H,10-15H2,1H3/t16-,22+/m0/s1
InChIKeyRVZYAWQXQGMEPU-KSFYIVLOSA-N
MW467.35 g/mol
LogP5.34
Rot. Bonds8

About (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 58109313) has the molecular formula C22H25BrF2N2O2 and a molecular weight of 467.35 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID58109313
Molecular FormulaC22H25BrF2N2O2
Molecular Weight467.35 g/mol
Exact Mass466.11
IUPAC Name(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCNCCF)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H25BrF2N2O2/c1-16(17-2-6-19(23)7-3-17)27-15-11-22(29-21(27)28,10-13-26-14-12-24)18-4-8-20(25)9-5-18/h2-9,16,26H,10-15H2,1H3/t16-,22+/m0/s1
InChIKeyRVZYAWQXQGMEPU-KSFYIVLOSA-N
XLogP5.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68724989
3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile
CID 66735767
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
CID 90711473
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66856649
N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide
CID 66856764
(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109366
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
CID 70933267
3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66857616
3-[1-(4-cyclopropylphenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 91440812
(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 (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 58109313) is (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCNCCF)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is RVZYAWQXQGMEPU-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H25BrF2N2O2/c1-16(17-2-6-19(23)7-3-17)27-15-11-22(29-21(27)28,10-13-26-14-12-24)18-4-8-20(25)9-5-18/h2-9,16,26H,10-15H2,1H3/t16-,22+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 467.35 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).