(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H31FN2O5 — CID 175444533

IUPAC(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN1CCN(c2ccc(Cc3ccc([C@H]4OC(CO)C(O)C(O)C4O)c(F)c3)cc2)CC1
InChIInChI=1S/C24H31FN2O5/c1-26-8-10-27(11-9-26)17-5-2-15(3-6-17)12-16-4-7-18(19(25)13-16)24-23(31)22(30)21(29)20(14-28)32-24/h2-7,13,20-24,28-31H,8-12,14H2,1H3/t20?,21?,22?,23?,24-/m1/s1
InChIKeyZPUIAKSGRVCYAY-AQPGXQJPSA-N
MW446.52 g/mol
LogP0.68
Rot. Bonds5

About (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 175444533) has the molecular formula C24H31FN2O5 and a molecular weight of 446.52 g/mol. Its IUPAC name is (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID175444533
Molecular FormulaC24H31FN2O5
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN1CCN(c2ccc(Cc3ccc([C@H]4OC(CO)C(O)C(O)C4O)c(F)c3)cc2)CC1
InChIInChI=1S/C24H31FN2O5/c1-26-8-10-27(11-9-26)17-5-2-15(3-6-17)12-16-4-7-18(19(25)13-16)24-23(31)22(30)21(29)20(14-28)32-24/h2-7,13,20-24,28-31H,8-12,14H2,1H3/t20?,21?,22?,23?,24-/m1/s1
InChIKeyZPUIAKSGRVCYAY-AQPGXQJPSA-N
XLogP0.68
TPSA96.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498644
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 154638806
1-[2-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea
CID 24851869
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 71057560
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59557751
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843593
calcium;bis((2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);bis(4-(azulen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate)
CID 172726105
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 154638816
(2R,3S,4R,5S,6R)-2-(3-chloro-2-fluorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730536
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 175444533) is (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CN1CCN(c2ccc(Cc3ccc([C@H]4OC(CO)C(O)C(O)C4O)c(F)c3)cc2)CC1.
What is the InChIKey of (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZPUIAKSGRVCYAY-AQPGXQJPSA-N. The full InChI is InChI=1S/C24H31FN2O5/c1-26-8-10-27(11-9-26)17-5-2-15(3-6-17)12-16-4-7-18(19(25)13-16)24-23(31)22(30)21(29)20(14-28)32-24/h2-7,13,20-24,28-31H,8-12,14H2,1H3/t20?,21?,22?,23?,24-/m1/s1.
What are the key properties of (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 446.52 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 175444533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).