[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C29H28FN3O5S — CID 59392795

IUPAC[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCCOc1ccc(-c2cnc3cccc(-c4ccc(C(=O)N5CCS(=O)(=O)CC5)c(F)c4)c3n2)cc1OCC
InChIInChI=1S/C29H28FN3O5S/c1-3-37-26-11-9-20(17-27(26)38-4-2)25-18-31-24-7-5-6-21(28(24)32-25)19-8-10-22(23(30)16-19)29(34)33-12-14-39(35,36)15-13-33/h5-11,16-18H,3-4,12-15H2,1-2H3
InChIKeySCOJAKSNEWIIQM-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.77
Rot. Bonds7

About [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 59392795) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID59392795
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Name[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCCOc1ccc(-c2cnc3cccc(-c4ccc(C(=O)N5CCS(=O)(=O)CC5)c(F)c4)c3n2)cc1OCC
InChIInChI=1S/C29H28FN3O5S/c1-3-37-26-11-9-20(17-27(26)38-4-2)25-18-31-24-7-5-6-21(28(24)32-25)19-8-10-22(23(30)16-19)29(34)33-12-14-39(35,36)15-13-33/h5-11,16-18H,3-4,12-15H2,1-2H3
InChIKeySCOJAKSNEWIIQM-UHFFFAOYSA-N
XLogP4.77
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]methanone
CID 59392725
[4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 67952173
[2-methyl-4-[8-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 46885234
[2-methyl-4-[3-(4-morpholin-4-ylphenyl)quinoxalin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59392747
[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 67541048
4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-N,N,2-trimethylbenzamide
CID 59392667
[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 67539443
2-[2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone
CID 59392752
2-(3,4-diethoxyphenyl)-8-methylquinoline-4-carboxylic acid
CID 7139654
[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol
CID 67540163
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(2-fluorophenyl)phenyl]methanone
CID 131950577
1-[2-(3,4-diethoxyphenyl)phenyl]ethanone
CID 61025839

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 59392795) is [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is CCOc1ccc(-c2cnc3cccc(-c4ccc(C(=O)N5CCS(=O)(=O)CC5)c(F)c4)c3n2)cc1OCC.
What is the InChIKey of [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is SCOJAKSNEWIIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-3-37-26-11-9-20(17-27(26)38-4-2)25-18-31-24-7-5-6-21(28(24)32-25)19-8-10-22(23(30)16-19)29(34)33-12-14-39(35,36)15-13-33/h5-11,16-18H,3-4,12-15H2,1-2H3.
What are the key properties of [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 549.62 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 59392795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).