(5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

C21H23BrN2O5 — CID 101411192

IUPAC(5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESCOc1ccc([C@@H](O)[C@H](Br)C(=O)N2C(=O)O[C@H](c3ccccc3)[C@H](C)N2C)cc1
InChIInChI=1S/C21H23BrN2O5/c1-13-19(15-7-5-4-6-8-15)29-21(27)24(23(13)2)20(26)17(22)18(25)14-9-11-16(28-3)12-10-14/h4-13,17-19,25H,1-3H3/t13-,17-,18+,19-/m0/s1
InChIKeySVQFIXDPWYVLHK-YFYLHZKVSA-N
MW463.33 g/mol
LogP3.45
Rot. Bonds5

About (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 101411192) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID101411192
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name(5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESCOc1ccc([C@@H](O)[C@H](Br)C(=O)N2C(=O)O[C@H](c3ccccc3)[C@H](C)N2C)cc1
InChIInChI=1S/C21H23BrN2O5/c1-13-19(15-7-5-4-6-8-15)29-21(27)24(23(13)2)20(26)17(22)18(25)14-9-11-16(28-3)12-10-14/h4-13,17-19,25H,1-3H3/t13-,17-,18+,19-/m0/s1
InChIKeySVQFIXDPWYVLHK-YFYLHZKVSA-N
XLogP3.45
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11384570
(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10979140
(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10934644
(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one
CID 101337227
(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one
CID 11046023
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 139070120
(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15655656
(4R)-3-[(2S,3R)-2-bromo-3-(4-bromophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063274
(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063290
(4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 177383816
(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 101411192) is (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is COc1ccc([C@@H](O)[C@H](Br)C(=O)N2C(=O)O[C@H](c3ccccc3)[C@H](C)N2C)cc1.
What is the InChIKey of (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is SVQFIXDPWYVLHK-YFYLHZKVSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-13-19(15-7-5-4-6-8-15)29-21(27)24(23(13)2)20(26)17(22)18(25)14-9-11-16(28-3)12-10-14/h4-13,17-19,25H,1-3H3/t13-,17-,18+,19-/m0/s1.
What are the key properties of (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 463.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 101411192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).