3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

C22H25BrFNO3 — CID 66857072

IUPAC3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCC[C@@H](c1ccc(Br)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H25BrFNO3/c1-2-20(16-4-8-18(23)9-5-16)25-14-13-22(12-3-15-26,28-21(25)27)17-6-10-19(24)11-7-17/h4-11,20,26H,2-3,12-15H2,1H3/t20-,22?/m0/s1
InChIKeyPVPCIVKTZVMNIZ-AIBWNMTMSA-N
MW450.35 g/mol
LogP5.55
Rot. Bonds7

About 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 66857072) has the molecular formula C22H25BrFNO3 and a molecular weight of 450.35 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID66857072
Molecular FormulaC22H25BrFNO3
Molecular Weight450.35 g/mol
Exact Mass449.10
IUPAC Name3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCC[C@@H](c1ccc(Br)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H25BrFNO3/c1-2-20(16-4-8-18(23)9-5-16)25-14-13-22(12-3-15-26,28-21(25)27)17-6-10-19(24)11-7-17/h4-11,20,26H,2-3,12-15H2,1H3/t20-,22?/m0/s1
InChIKeyPVPCIVKTZVMNIZ-AIBWNMTMSA-N
XLogP5.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66856847
(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]-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
3-[1-(4-cyclopropylphenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 91440812
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735
(4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one
CID 91354606
3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68724989
(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 59635635
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 66858087
(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 58109474
(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[2-(2-fluoroethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109313

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 66857072) is 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is CC[C@@H](c1ccc(Br)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is PVPCIVKTZVMNIZ-AIBWNMTMSA-N. The full InChI is InChI=1S/C22H25BrFNO3/c1-2-20(16-4-8-18(23)9-5-16)25-14-13-22(12-3-15-26,28-21(25)27)17-6-10-19(24)11-7-17/h4-11,20,26H,2-3,12-15H2,1H3/t20-,22?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 450.35 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 66857072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).