US11407721, Example 7

C25H23Br2NO3 — CID 86281118

IUPAC(2R,5S,6R)-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-/m1/s1
InChIKeyJQFPMGMYKYPPLI-TZRRMPRUSA-N
MW545.30 g/mol
LogP5.80
Rot. Bonds5

About US11407721, Example 7

US11407721, Example 7 (PubChem CID 86281118) has the molecular formula C25H23Br2NO3 and a molecular weight of 545.30 g/mol. Its IUPAC name is (2R,5S,6R)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one.

Molecular Properties

Compound NameUS11407721, Example 7
PubChem CID86281118
Molecular FormulaC25H23Br2NO3
Molecular Weight545.30 g/mol
Exact Mass545.00
IUPAC Name(2R,5S,6R)-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-/m1/s1
InChIKeyJQFPMGMYKYPPLI-TZRRMPRUSA-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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Frequently Asked Questions

What is the IUPAC name of US11407721, Example 7?
The IUPAC name of US11407721, Example 7 (CID 86281118) is (2R,5S,6R)-5,6-bis(4-bromophenyl)-2-[(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one.
What is the SMILES notation for US11407721, Example 7?
The canonical SMILES for US11407721, Example 7 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 US11407721, Example 7?
The InChIKey is JQFPMGMYKYPPLI-TZRRMPRUSA-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-/m1/s1.
What are the key properties of US11407721, Example 7?
US11407721, Example 7 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 US11407721, Example 7 is sourced from PubChem (CID 86281118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).