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

C30H35FN2O5 — CID 126639173

IUPAC8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
SMILESCC[C@@H](O)COc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C30H35FN2O5/c1-7-20(34)16-37-21-10-11-23(27(15-21)36-6)22-12-13-25-28(33(5)29(35)30(3,4)32-25)24(22)17-38-26-14-19(31)9-8-18(26)2/h8-15,20,32,34H,7,16-17H2,1-6H3/t20-/m1/s1
InChIKeyWBNLLZUROFDWJO-HXUWFJFHSA-N
MW522.62 g/mol
LogP5.71
Rot. Bonds9

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

8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (PubChem CID 126639173) has the molecular formula C30H35FN2O5 and a molecular weight of 522.62 g/mol. Its IUPAC name is 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.

Molecular Properties

Compound Name8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
PubChem CID126639173
Molecular FormulaC30H35FN2O5
Molecular Weight522.62 g/mol
Exact Mass522.25
IUPAC Name8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
SMILESCC[C@@H](O)COc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C30H35FN2O5/c1-7-20(34)16-37-21-10-11-23(27(15-21)36-6)22-12-13-25-28(33(5)29(35)30(3,4)32-25)24(22)17-38-26-14-19(31)9-8-18(26)2/h8-15,20,32,34H,7,16-17H2,1-6H3/t20-/m1/s1
InChIKeyWBNLLZUROFDWJO-HXUWFJFHSA-N
XLogP5.71
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.71
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-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
The IUPAC name of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (CID 126639173) is 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.
What is the SMILES notation for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
The canonical SMILES for 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is CC[C@@H](O)COc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1.
What is the InChIKey of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
The InChIKey is WBNLLZUROFDWJO-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35FN2O5/c1-7-20(34)16-37-21-10-11-23(27(15-21)36-6)22-12-13-25-28(33(5)29(35)30(3,4)32-25)24(22)17-38-26-14-19(31)9-8-18(26)2/h8-15,20,32,34H,7,16-17H2,1-6H3/t20-/m1/s1.
What are the key properties of 8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
8-[(5-fluoro-2-methylphenoxy)methyl]-7-[4-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one has a molecular weight of 522.62 g/mol, XLogP of 5.71, 9 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-[(2R)-2-hydroxybutoxy]-2-methoxyphenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is sourced from PubChem (CID 126639173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).