2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone

C30H30FN3O5 — CID 59392642

IUPAC2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone
SMILESCOCCOc1ccc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)c(F)c4)c3n2)cc1OC
InChIInChI=1S/C30H30FN3O5/c1-36-14-15-39-27-9-8-22(17-28(27)37-2)26-19-32-25-5-3-4-23(30(25)33-26)20-6-7-21(24(31)16-20)18-29(35)34-10-12-38-13-11-34/h3-9,16-17,19H,10-15,18H2,1-2H3
InChIKeyUORBSMISEBBHMU-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.54
Rot. Bonds9

About 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone

2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone (PubChem CID 59392642) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone
PubChem CID59392642
Molecular FormulaC30H30FN3O5
Molecular Weight531.58 g/mol
Exact Mass531.22
IUPAC Name2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone
SMILESCOCCOc1ccc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)c(F)c4)c3n2)cc1OC
InChIInChI=1S/C30H30FN3O5/c1-36-14-15-39-27-9-8-22(17-28(27)37-2)26-19-32-25-5-3-4-23(30(25)33-26)20-6-7-21(24(31)16-20)18-29(35)34-10-12-38-13-11-34/h3-9,16-17,19H,10-15,18H2,1-2H3
InChIKeyUORBSMISEBBHMU-UHFFFAOYSA-N
XLogP4.54
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.54
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 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone (CID 59392642) is 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone is COCCOc1ccc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)c(F)c4)c3n2)cc1OC.
What is the InChIKey of 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone?
The InChIKey is UORBSMISEBBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O5/c1-36-14-15-39-27-9-8-22(17-28(27)37-2)26-19-32-25-5-3-4-23(30(25)33-26)20-6-7-21(24(31)16-20)18-29(35)34-10-12-38-13-11-34/h3-9,16-17,19H,10-15,18H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone?
2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone has a molecular weight of 531.58 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-[3-methoxy-4-(2-methoxyethoxy)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59392642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).