(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one

C24H21Br2NO2 — CID 71305070

IUPAC(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1
InChIKeyYYVYIVSNIAMIER-ZRBLBEILSA-N
MW515.25 g/mol
LogP6.09
Rot. Bonds4

About (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one

(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one (PubChem CID 71305070) has the molecular formula C24H21Br2NO2 and a molecular weight of 515.25 g/mol. Its IUPAC name is (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
PubChem CID71305070
Molecular FormulaC24H21Br2NO2
Molecular Weight515.25 g/mol
Exact Mass512.99
IUPAC Name(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1
InChIKeyYYVYIVSNIAMIER-ZRBLBEILSA-N
XLogP6.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.25
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R,6S)-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
CID 71663150
(2R,5S,6R)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
CID 71663332
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-bromophenyl)methyl]-4-methylmorpholin-3-one
CID 71663333
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one
CID 71663334
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one
CID 71663335
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one
CID 71663336
US11407721, Example 6
CID 86281117
US11407721, Example 8
CID 86281252
4-Benzyl-2,2-dimethyl-6,6-diphenylmorpholine-3,5-dione
CID 12282992
(2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine
CID 71663151
US11407721, Example 5
CID 86280983
US11407721, Example 7
CID 86281118

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one?
The IUPAC name of (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one (CID 71305070) is (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one?
The canonical SMILES for (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one is CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one?
The InChIKey is YYVYIVSNIAMIER-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1.
What are the key properties of (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one?
(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one has a molecular weight of 515.25 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one is sourced from PubChem (CID 71305070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).