4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine

C33H38F2N4O5S — CID 67538487

IUPAC4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine
SMILESCOc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCS(O)(O)CC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C33H38F2N4O5S/c1-42-32-20-23(6-7-31(32)44-13-3-8-38-9-14-43-15-10-38)30-21-36-29-5-2-4-25(33(29)37-30)24-18-27(34)26(28(35)19-24)22-39-11-16-45(40,41)17-12-39/h2,4-7,18-21,40-41H,3,8-17,22H2,1H3
InChIKeyBHXMTYTVNLAFMK-UHFFFAOYSA-N
MW640.75 g/mol
LogP5.92
Rot. Bonds10

About 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine

4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine (PubChem CID 67538487) has the molecular formula C33H38F2N4O5S and a molecular weight of 640.75 g/mol. Its IUPAC name is 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine
PubChem CID67538487
Molecular FormulaC33H38F2N4O5S
Molecular Weight640.75 g/mol
Exact Mass640.25
IUPAC Name4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine
SMILESCOc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCS(O)(O)CC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C33H38F2N4O5S/c1-42-32-20-23(6-7-31(32)44-13-3-8-38-9-14-43-15-10-38)30-21-36-29-5-2-4-25(33(29)37-30)24-18-27(34)26(28(35)19-24)22-39-11-16-45(40,41)17-12-39/h2,4-7,18-21,40-41H,3,8-17,22H2,1H3
InChIKeyBHXMTYTVNLAFMK-UHFFFAOYSA-N
XLogP5.92
TPSA100.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine with MolForge

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Related Compounds

[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol
CID 67540163
4-[[2,6-difluoro-4-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]morpholine
CID 167418484
3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline
CID 168875087
[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 59392795
4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-N,N,2-trimethylbenzamide
CID 59392667
[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
[2-methyl-4-[8-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 46885234
4-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-4-hydroxy-4-methylhept-2-ynoxy]-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-1-yl)isoindole-1,3-dione
CID 138467414
4-[3-[2-(4-chlorophenyl)-6,7-dimethoxyquinolin-4-yl]oxypropyl]morpholine
CID 162666117
1-ethyl-3-[3-[3-ethyl-4-(3-morpholin-4-ylpropoxy)phenyl]pyrido[2,3-b]pyrazin-6-yl]urea
CID 70936084
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone
CID 25123472
4-[[4-(8-bromoquinoxalin-2-yl)-2-methylphenyl]methyl]morpholine
CID 67539895

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine?
The IUPAC name of 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine (CID 67538487) is 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine is COc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCS(O)(O)CC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1.
What is the InChIKey of 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine?
The InChIKey is BHXMTYTVNLAFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O5S/c1-42-32-20-23(6-7-31(32)44-13-3-8-38-9-14-43-15-10-38)30-21-36-29-5-2-4-25(33(29)37-30)24-18-27(34)26(28(35)19-24)22-39-11-16-45(40,41)17-12-39/h2,4-7,18-21,40-41H,3,8-17,22H2,1H3.
What are the key properties of 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine?
4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine has a molecular weight of 640.75 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[8-[4-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methoxyphenoxy]propyl]morpholine is sourced from PubChem (CID 67538487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).