[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone

C25H30FNO8 — CID 90441526

IUPAC[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O
InChIInChI=1S/C25H30FNO8/c1-14-11-15(16-3-5-18(26)17(12-16)23(31)27-7-9-33-10-8-27)4-6-19(14)34-24-25(2,32)22(30)21(29)20(13-28)35-24/h3-6,11-12,20-22,24,28-30,32H,7-10,13H2,1-2H3/t20-,21-,22+,24+,25+/m1/s1
InChIKeyHWQCOUZLZIEGJV-BRPWVORNSA-N
MW491.51 g/mol
LogP0.84
Rot. Bonds5

About [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone

[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 90441526) has the molecular formula C25H30FNO8 and a molecular weight of 491.51 g/mol. Its IUPAC name is [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone
PubChem CID90441526
Molecular FormulaC25H30FNO8
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O
InChIInChI=1S/C25H30FNO8/c1-14-11-15(16-3-5-18(26)17(12-16)23(31)27-7-9-33-10-8-27)4-6-19(14)34-24-25(2,32)22(30)21(29)20(13-28)35-24/h3-6,11-12,20-22,24,28-30,32H,7-10,13H2,1-2H3/t20-,21-,22+,24+,25+/m1/s1
InChIKeyHWQCOUZLZIEGJV-BRPWVORNSA-N
XLogP0.84
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 90441523
ethane;(2-fluoro-5-methylphenyl)-morpholin-4-ylmethanone
CID 145081702
2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123883894
[4-fluoro-2-methyl-5-(morpholine-4-carbonyl)phenyl] hypoiodite
CID 146329829
(2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol
CID 90441538
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
tert-butyl 2-[3-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]phenyl]-2-hydroxyacetate
CID 122534917
(2-fluoro-5-piperidin-4-ylphenyl)-morpholin-4-ylmethanone
CID 171361963
(2-fluoro-5-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62509275
[4-(dimethylamino)-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone
CID 145213413
(4-fluoro-2-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130766014
[4-(2,4-difluorophenyl)-2-(morpholine-4-carbonyl)phenyl] benzoate
CID 45268223

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone (CID 90441526) is [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone is Cc1cc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O.
What is the InChIKey of [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is HWQCOUZLZIEGJV-BRPWVORNSA-N. The full InChI is InChI=1S/C25H30FNO8/c1-14-11-15(16-3-5-18(26)17(12-16)23(31)27-7-9-33-10-8-27)4-6-19(14)34-24-25(2,32)22(30)21(29)20(13-28)35-24/h3-6,11-12,20-22,24,28-30,32H,7-10,13H2,1-2H3/t20-,21-,22+,24+,25+/m1/s1.
What are the key properties of [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone?
[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 491.51 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90441526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).