2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol

C21H26BrNO2 — CID 91375043

IUPAC2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol
SMILESCC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCO)(c2ccccc2)OC1
InChIInChI=1S/C21H26BrNO2/c1-2-20(17-8-10-19(22)11-9-17)23-14-12-21(13-15-24,25-16-23)18-6-4-3-5-7-18/h3-11,20,24H,2,12-16H2,1H3/t20-,21-/m0/s1
InChIKeyZINMZVAOFIXHQX-SFTDATJTSA-N
MW404.35 g/mol
LogP4.86
Rot. Bonds6

About 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol

2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol (PubChem CID 91375043) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol.

Molecular Properties

Compound Name2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol
PubChem CID91375043
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC Name2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol
SMILESCC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCO)(c2ccccc2)OC1
InChIInChI=1S/C21H26BrNO2/c1-2-20(17-8-10-19(22)11-9-17)23-14-12-21(13-15-24,25-16-23)18-6-4-3-5-7-18/h3-11,20,24H,2,12-16H2,1H3/t20-,21-/m0/s1
InChIKeyZINMZVAOFIXHQX-SFTDATJTSA-N
XLogP4.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane
CID 140575471
(4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one
CID 68736375
3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 66857072
6-(2-hydroxyethyl)-6-phenyl-3-[(1S)-1-(4-phenylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857539
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
[1-[1-(4-bromophenyl)propyl]pyrrolidin-3-yl]methanol
CID 75386168
(4S)-1-[(1R)-1-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)piperidin-2-one
CID 91354606
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
3-phenyl-1-(1-phenylpropyl)piperidin-3-ol
CID 18621526
3-[3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66856847
4-methyl-1-[1-(4-methylphenyl)propyl]piperidine-4-carboxylic acid
CID 65065296
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
CID 90711473

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol?
The IUPAC name of 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol (CID 91375043) is 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol.
What is the SMILES notation for 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol?
The canonical SMILES for 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol is CC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCO)(c2ccccc2)OC1.
What is the InChIKey of 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol?
The InChIKey is ZINMZVAOFIXHQX-SFTDATJTSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-2-20(17-8-10-19(22)11-9-17)23-14-12-21(13-15-24,25-16-23)18-6-4-3-5-7-18/h3-11,20,24H,2,12-16H2,1H3/t20-,21-/m0/s1.
What are the key properties of 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol?
2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol has a molecular weight of 404.35 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-phenyl-1,3-oxazinan-6-yl]ethanol is sourced from PubChem (CID 91375043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).