[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone

C29H29F2N3O4 — CID 151235609

IUPAC[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone
SMILESCCOc1ccc(-c2cnc3cccc(C4=CC(F)(F)C(C(=O)N5CCOCC5)C=C4)c3n2)cc1OCC
InChIInChI=1S/C29H29F2N3O4/c1-3-37-25-11-9-19(16-26(25)38-4-2)24-18-32-23-7-5-6-21(27(23)33-24)20-8-10-22(29(30,31)17-20)28(35)34-12-14-36-15-13-34/h5-11,16-18,22H,3-4,12-15H2,1-2H3
InChIKeyNPEZNDPPLGTXKJ-UHFFFAOYSA-N
MW521.56 g/mol
LogP5.16
Rot. Bonds7

About [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone

[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone (PubChem CID 151235609) has the molecular formula C29H29F2N3O4 and a molecular weight of 521.56 g/mol. Its IUPAC name is [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone
PubChem CID151235609
Molecular FormulaC29H29F2N3O4
Molecular Weight521.56 g/mol
Exact Mass521.21
IUPAC Name[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone
SMILESCCOc1ccc(-c2cnc3cccc(C4=CC(F)(F)C(C(=O)N5CCOCC5)C=C4)c3n2)cc1OCC
InChIInChI=1S/C29H29F2N3O4/c1-3-37-25-11-9-19(16-26(25)38-4-2)24-18-32-23-7-5-6-21(27(23)33-24)20-8-10-22(29(30,31)17-20)28(35)34-12-14-36-15-13-34/h5-11,16-18,22H,3-4,12-15H2,1-2H3
InChIKeyNPEZNDPPLGTXKJ-UHFFFAOYSA-N
XLogP5.16
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone (CID 151235609) is [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone is CCOc1ccc(-c2cnc3cccc(C4=CC(F)(F)C(C(=O)N5CCOCC5)C=C4)c3n2)cc1OCC.
What is the InChIKey of [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone?
The InChIKey is NPEZNDPPLGTXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O4/c1-3-37-25-11-9-19(16-26(25)38-4-2)24-18-32-23-7-5-6-21(27(23)33-24)20-8-10-22(29(30,31)17-20)28(35)34-12-14-36-15-13-34/h5-11,16-18,22H,3-4,12-15H2,1-2H3.
What are the key properties of [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone?
[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone has a molecular weight of 521.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-6,6-difluorocyclohexa-2,4-dien-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 151235609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).