8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one

C29H33FN2O5 — CID 126639142

IUPAC8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
SMILESCOc1cc(OC[C@H](C)O)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C29H33FN2O5/c1-17-7-8-19(30)13-25(17)37-16-23-21(11-12-24-27(23)32(5)28(34)29(3,4)31-24)22-10-9-20(14-26(22)35-6)36-15-18(2)33/h7-14,18,31,33H,15-16H2,1-6H3/t18-/m0/s1
InChIKeyDIJHYLZNFKXKJT-SFHVURJKSA-N
MW508.59 g/mol
LogP5.32
Rot. Bonds8

About 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one

8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (PubChem CID 126639142) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.

Molecular Properties

Compound Name8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
PubChem CID126639142
Molecular FormulaC29H33FN2O5
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
SMILESCOc1cc(OC[C@H](C)O)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C29H33FN2O5/c1-17-7-8-19(30)13-25(17)37-16-23-21(11-12-24-27(23)32(5)28(34)29(3,4)31-24)22-10-9-20(14-26(22)35-6)36-15-18(2)33/h7-14,18,31,33H,15-16H2,1-6H3/t18-/m0/s1
InChIKeyDIJHYLZNFKXKJT-SFHVURJKSA-N
XLogP5.32
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
The IUPAC name of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (CID 126639142) is 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.
What is the SMILES notation for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
The canonical SMILES for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is COc1cc(OC[C@H](C)O)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
The InChIKey is DIJHYLZNFKXKJT-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-17-7-8-19(30)13-25(17)37-16-23-21(11-12-24-27(23)32(5)28(34)29(3,4)31-24)22-10-9-20(14-26(22)35-6)36-15-18(2)33/h7-14,18,31,33H,15-16H2,1-6H3/t18-/m0/s1.
What are the key properties of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one has a molecular weight of 508.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2S)-2-hydroxypropoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is sourced from PubChem (CID 126639142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).