[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol

C33H37FN4O5S — CID 67540163

IUPAC[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol
SMILESCOc1cc(-c2cnc3cccc(-c4ccc(C(O)(O)N5CCSCC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C33H37FN4O5S/c1-41-31-21-24(7-9-30(31)43-15-3-10-37-11-16-42-17-12-37)29-22-35-28-5-2-4-25(32(28)36-29)23-6-8-26(27(34)20-23)33(39,40)38-13-18-44-19-14-38/h2,4-9,20-22,39-40H,3,10-19H2,1H3
InChIKeyGKBNUPRXRSAHPH-UHFFFAOYSA-N
MW620.75 g/mol
LogP4.36
Rot. Bonds10

About [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol

[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol (PubChem CID 67540163) has the molecular formula C33H37FN4O5S and a molecular weight of 620.75 g/mol. Its IUPAC name is [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol.

Molecular Properties

Compound Name[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol
PubChem CID67540163
Molecular FormulaC33H37FN4O5S
Molecular Weight620.75 g/mol
Exact Mass620.25
IUPAC Name[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol
SMILESCOc1cc(-c2cnc3cccc(-c4ccc(C(O)(O)N5CCSCC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C33H37FN4O5S/c1-41-31-21-24(7-9-30(31)43-15-3-10-37-11-16-42-17-12-37)29-22-35-28-5-2-4-25(32(28)36-29)23-6-8-26(27(34)20-23)33(39,40)38-13-18-44-19-14-38/h2,4-9,20-22,39-40H,3,10-19H2,1H3
InChIKeyGKBNUPRXRSAHPH-UHFFFAOYSA-N
XLogP4.36
TPSA100.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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
4-[[2,6-difluoro-4-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]morpholine
CID 167418484
[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 59392795
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
[2-methyl-4-[8-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 46885234
5-[2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 66717245
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
(2S)-4-[2-[2-(3-fluorophenyl)-7-methoxyquinoxalin-6-yl]oxyethyl]-2-methylmorpholine
CID 141446527
2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20992642

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol?
The IUPAC name of [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol (CID 67540163) is [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol.
What is the SMILES notation for [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol?
The canonical SMILES for [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol is COc1cc(-c2cnc3cccc(-c4ccc(C(O)(O)N5CCSCC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1.
What is the InChIKey of [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol?
The InChIKey is GKBNUPRXRSAHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O5S/c1-41-31-21-24(7-9-30(31)43-15-3-10-37-11-16-42-17-12-37)29-22-35-28-5-2-4-25(32(28)36-29)23-6-8-26(27(34)20-23)33(39,40)38-13-18-44-19-14-38/h2,4-9,20-22,39-40H,3,10-19H2,1H3.
What are the key properties of [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol?
[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol has a molecular weight of 620.75 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol is sourced from PubChem (CID 67540163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).