2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone

C29H28FN3O5 — CID 46885053

IUPAC2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone
SMILESCOc1cc(-c2cnc3cc(F)cc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C29H28FN3O5/c1-35-25-13-20(14-26(36-2)29(25)37-3)24-17-31-23-16-21(30)15-22(28(23)32-24)19-6-4-18(5-7-19)12-27(34)33-8-10-38-11-9-33/h4-7,13-17H,8-12H2,1-3H3
InChIKeyJAWKHVZHKTWGST-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.53
Rot. Bonds7

About 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone

2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone (PubChem CID 46885053) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone
PubChem CID46885053
Molecular FormulaC29H28FN3O5
Molecular Weight517.56 g/mol
Exact Mass517.20
IUPAC Name2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone
SMILESCOc1cc(-c2cnc3cc(F)cc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C29H28FN3O5/c1-35-25-13-20(14-26(36-2)29(25)37-3)24-17-31-23-16-21(30)15-22(28(23)32-24)19-6-4-18(5-7-19)12-27(34)33-8-10-38-11-9-33/h4-7,13-17H,8-12H2,1-3H3
InChIKeyJAWKHVZHKTWGST-UHFFFAOYSA-N
XLogP4.53
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone (CID 46885053) is 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone is COc1cc(-c2cnc3cc(F)cc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone?
The InChIKey is JAWKHVZHKTWGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-35-25-13-20(14-26(36-2)29(25)37-3)24-17-31-23-16-21(30)15-22(28(23)32-24)19-6-4-18(5-7-19)12-27(34)33-8-10-38-11-9-33/h4-7,13-17H,8-12H2,1-3H3.
What are the key properties of 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone?
2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone has a molecular weight of 517.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-fluoro-3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 46885053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).