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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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).