2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone

C30H30FN3O4 — CID 59392845

IUPAC2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone
SMILESCCOc1ccc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)c(F)c4)c3n2)cc1OCC
InChIInChI=1S/C30H30FN3O4/c1-3-37-27-11-10-22(17-28(27)38-4-2)26-19-32-25-7-5-6-23(30(25)33-26)20-8-9-21(24(31)16-20)18-29(35)34-12-14-36-15-13-34/h5-11,16-17,19H,3-4,12-15,18H2,1-2H3
InChIKeyLREMBRVOBLFGON-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.30
Rot. Bonds8

About 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone

2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone (PubChem CID 59392845) has the molecular formula C30H30FN3O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone
PubChem CID59392845
Molecular FormulaC30H30FN3O4
Molecular Weight515.59 g/mol
Exact Mass515.22
IUPAC Name2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone
SMILESCCOc1ccc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)c(F)c4)c3n2)cc1OCC
InChIInChI=1S/C30H30FN3O4/c1-3-37-27-11-10-22(17-28(27)38-4-2)26-19-32-25-7-5-6-23(30(25)33-26)20-8-9-21(24(31)16-20)18-29(35)34-12-14-36-15-13-34/h5-11,16-17,19H,3-4,12-15,18H2,1-2H3
InChIKeyLREMBRVOBLFGON-UHFFFAOYSA-N
XLogP5.30
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone (CID 59392845) is 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone is CCOc1ccc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)c(F)c4)c3n2)cc1OCC.
What is the InChIKey of 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone?
The InChIKey is LREMBRVOBLFGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4/c1-3-37-27-11-10-22(17-28(27)38-4-2)26-19-32-25-7-5-6-23(30(25)33-26)20-8-9-21(24(31)16-20)18-29(35)34-12-14-36-15-13-34/h5-11,16-17,19H,3-4,12-15,18H2,1-2H3.
What are the key properties of 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone?
2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone has a molecular weight of 515.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59392845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).