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

C30H35FN2O6 — CID 126639109

IUPAC7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
SMILESCOc1cc(OC[C@@H](O)CCO)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C30H35FN2O6/c1-18-6-7-19(31)14-26(18)39-17-24-22(10-11-25-28(24)33(4)29(36)30(2,3)32-25)23-9-8-21(15-27(23)37-5)38-16-20(35)12-13-34/h6-11,14-15,20,32,34-35H,12-13,16-17H2,1-5H3/t20-/m0/s1
InChIKeyFQNFVOSZGVJCJD-FQEVSTJZSA-N
MW538.62 g/mol
LogP4.68
Rot. Bonds10

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

7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (PubChem CID 126639109) has the molecular formula C30H35FN2O6 and a molecular weight of 538.62 g/mol. Its IUPAC name is 7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.

Molecular Properties

Compound Name7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
PubChem CID126639109
Molecular FormulaC30H35FN2O6
Molecular Weight538.62 g/mol
Exact Mass538.25
IUPAC Name7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
SMILESCOc1cc(OC[C@@H](O)CCO)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C30H35FN2O6/c1-18-6-7-19(31)14-26(18)39-17-24-22(10-11-25-28(24)33(4)29(36)30(2,3)32-25)23-9-8-21(15-27(23)37-5)38-16-20(35)12-13-34/h6-11,14-15,20,32,34-35H,12-13,16-17H2,1-5H3/t20-/m0/s1
InChIKeyFQNFVOSZGVJCJD-FQEVSTJZSA-N
XLogP4.68
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
The IUPAC name of 7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one (CID 126639109) is 7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one.
What is the SMILES notation for 7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
The canonical SMILES for 7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is COc1cc(OC[C@@H](O)CCO)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of 7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
The InChIKey is FQNFVOSZGVJCJD-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35FN2O6/c1-18-6-7-19(31)14-26(18)39-17-24-22(10-11-25-28(24)33(4)29(36)30(2,3)32-25)23-9-8-21(15-27(23)37-5)38-16-20(35)12-13-34/h6-11,14-15,20,32,34-35H,12-13,16-17H2,1-5H3/t20-/m0/s1.
What are the key properties of 7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one?
7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one has a molecular weight of 538.62 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2S)-2,4-dihydroxybutoxy]-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one is sourced from PubChem (CID 126639109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).