(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one

C25H23Br2NO3 — CID 71663335

IUPAC(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one
SMILESCN1[C@@H]([C@@H](O[C@H](C1=O)CC2=CC=C(C=C2)OC)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br
InChIInChI=1S/C25H23Br2NO3/c1-28-23(17-5-9-19(26)10-6-17)24(18-7-11-20(27)12-8-18)31-22(25(28)29)15-16-3-13-21(30-2)14-4-16/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyJQFPMGMYKYPPLI-VXNXHJTFSA-N
MW545.30 g/mol
LogP5.80
Rot. Bonds5

About (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one

(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one (PubChem CID 71663335) has the molecular formula C25H23Br2NO3 and a molecular weight of 545.30 g/mol. Its IUPAC name is (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one
PubChem CID71663335
Molecular FormulaC25H23Br2NO3
Molecular Weight545.30 g/mol
Exact Mass545.00
IUPAC Name(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one
SMILESCN1[C@@H]([C@@H](O[C@H](C1=O)CC2=CC=C(C=C2)OC)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br
InChIInChI=1S/C25H23Br2NO3/c1-28-23(17-5-9-19(26)10-6-17)24(18-7-11-20(27)12-8-18)31-22(25(28)29)15-16-3-13-21(30-2)14-4-16/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyJQFPMGMYKYPPLI-VXNXHJTFSA-N
XLogP5.80
TPSA38.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity581

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.30
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2s,5r,6s)-2-Benzyl-5,6-Bis(4-Bromophenyl)-4-Methylmorpholin-3-One
CID 71305070
(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-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one
CID 71663336
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2388088
1-[4-[Bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 86271452
1-[4-[Bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 127030294
1-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone
CID 127031823
1-[4-[Bis(4-bromophenyl)methyl]piperazin-1-yl]-2-(4-bromophenoxy)ethanone
CID 127031824
1-[4-[(4-Bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 127032088

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one?
The IUPAC name of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one (CID 71663335) is (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one?
The canonical SMILES for (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one is CN1[C@@H]([C@@H](O[C@H](C1=O)CC2=CC=C(C=C2)OC)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br.
What is the InChIKey of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one?
The InChIKey is JQFPMGMYKYPPLI-VXNXHJTFSA-N. The full InChI is InChI=1S/C25H23Br2NO3/c1-28-23(17-5-9-19(26)10-6-17)24(18-7-11-20(27)12-8-18)31-22(25(28)29)15-16-3-13-21(30-2)14-4-16/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m0/s1.
What are the key properties of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one?
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one has a molecular weight of 545.30 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one is sourced from PubChem (CID 71663335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).