4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine

C29H29F2N3O4 — CID 59392818

IUPAC4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
SMILESCOCCOc1ccc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)cc1OC
InChIInChI=1S/C29H29F2N3O4/c1-35-12-13-38-27-7-6-19(16-28(27)36-2)26-17-32-25-5-3-4-21(29(25)33-26)20-14-23(30)22(24(31)15-20)18-34-8-10-37-11-9-34/h3-7,14-17H,8-13,18H2,1-2H3
InChIKeyWWXQJHABKAFQDG-UHFFFAOYSA-N
MW521.56 g/mol
LogP5.11
Rot. Bonds9

About 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine

4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine (PubChem CID 59392818) has the molecular formula C29H29F2N3O4 and a molecular weight of 521.56 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
PubChem CID59392818
Molecular FormulaC29H29F2N3O4
Molecular Weight521.56 g/mol
Exact Mass521.21
IUPAC Name4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
SMILESCOCCOc1ccc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)cc1OC
InChIInChI=1S/C29H29F2N3O4/c1-35-12-13-38-27-7-6-19(16-28(27)36-2)26-17-32-25-5-3-4-21(29(25)33-26)20-14-23(30)22(24(31)15-20)18-34-8-10-37-11-9-34/h3-7,14-17H,8-13,18H2,1-2H3
InChIKeyWWXQJHABKAFQDG-UHFFFAOYSA-N
XLogP5.11
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine (CID 59392818) is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine is COCCOc1ccc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)cc1OC.
What is the InChIKey of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The InChIKey is WWXQJHABKAFQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O4/c1-35-12-13-38-27-7-6-19(16-28(27)36-2)26-17-32-25-5-3-4-21(29(25)33-26)20-14-23(30)22(24(31)15-20)18-34-8-10-37-11-9-34/h3-7,14-17H,8-13,18H2,1-2H3.
What are the key properties of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine has a molecular weight of 521.56 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 59392818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).