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

C25H23Br2NO3 — CID 71663336

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

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

(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one (PubChem CID 71663336) 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-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one
PubChem CID71663336
Molecular FormulaC25H23Br2NO3
Molecular Weight545.30 g/mol
Exact Mass545.00
IUPAC Name(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one
SMILESCN1[C@@H]([C@@H](O[C@H](C1=O)CC2=CC(=CC=C2)OC)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br
InChIInChI=1S/C25H23Br2NO3/c1-28-23(17-6-10-19(26)11-7-17)24(18-8-12-20(27)13-9-18)31-22(25(28)29)15-16-4-3-5-21(14-16)30-2/h3-14,22-24H,15H2,1-2H3/t22-,23+,24-/m0/s1
InChIKeyFCOPQZKTHYVUEK-VXNXHJTFSA-N
XLogP5.80
TPSA38.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity589

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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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one?
The IUPAC name of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one (CID 71663336) is (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one?
The canonical SMILES for (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one is CN1[C@@H]([C@@H](O[C@H](C1=O)CC2=CC(=CC=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-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one?
The InChIKey is FCOPQZKTHYVUEK-VXNXHJTFSA-N. The full InChI is InChI=1S/C25H23Br2NO3/c1-28-23(17-6-10-19(26)11-7-17)24(18-8-12-20(27)13-9-18)31-22(25(28)29)15-16-4-3-5-21(14-16)30-2/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-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one?
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-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-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one is sourced from PubChem (CID 71663336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).