(3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile

C30H32FN3O5 — CID 126639130

About (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile

(3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile (PubChem CID 126639130) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile.

Molecular Properties

• Compound Name: (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile
• PubChem CID: 126639130
• Molecular Formula: C30H32FN3O5
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.23
• IUPAC Name: (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile
• SMILES: COc1cc(OC[C@H](O)CC#N)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C30H32FN3O5/c1-18-6-7-19(31)14-26(18)39-17-24-22(10-11-25-28(24)34(4)29(36)30(2,3)33-25)23-9-8-21(15-27(23)37-5)38-16-20(35)12-13-32/h6-11,14-15,20,33,35H,12,16-17H2,1-5H3/t20-/m1/s1
• InChIKey: PRPUCYPOQXAQPA-HXUWFJFHSA-N
• XLogP: 5.21
• TPSA: 104.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile?

The IUPAC name of (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile (CID 126639130) is (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile.

What is the SMILES notation for (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile?

The canonical SMILES for (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile is COc1cc(OC[C@H](O)CC#N)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile?

The InChIKey is PRPUCYPOQXAQPA-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-18-6-7-19(31)14-26(18)39-17-24-22(10-11-25-28(24)34(4)29(36)30(2,3)33-25)23-9-8-21(15-27(23)37-5)38-16-20(35)12-13-32/h6-11,14-15,20,33,35H,12,16-17H2,1-5H3/t20-/m1/s1.

What are the key properties of (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile?

(3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile has a molecular weight of 533.60 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile is sourced from PubChem (CID 126639130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).