(2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one

C22H24FNO5 — CID 145042148

IUPAC(2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
SMILESO=C1C(O)[C@H](c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C22H24FNO5/c23-16-5-4-14(22-21(28)20(27)19(26)18(11-25)29-22)10-15(16)9-12-3-6-17-13(8-12)2-1-7-24-17/h3-6,8,10,18-19,21-22,24-26,28H,1-2,7,9,11H2/t18-,19+,21?,22+/m1/s1
InChIKeyMEPMUYFHANGNFI-DMZAVKPHSA-N
MW401.43 g/mol
LogP1.50
Rot. Bonds4

About (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one

(2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one (PubChem CID 145042148) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one.

Molecular Properties

Compound Name(2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
PubChem CID145042148
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name(2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
SMILESO=C1C(O)[C@H](c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C22H24FNO5/c23-16-5-4-14(22-21(28)20(27)19(26)18(11-25)29-22)10-15(16)9-12-3-6-17-13(8-12)2-1-7-24-17/h3-6,8,10,18-19,21-22,24-26,28H,1-2,7,9,11H2/t18-,19+,21?,22+/m1/s1
InChIKeyMEPMUYFHANGNFI-DMZAVKPHSA-N
XLogP1.50
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?
The IUPAC name of (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one (CID 145042148) is (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one.
What is the SMILES notation for (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?
The canonical SMILES for (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one is O=C1C(O)[C@H](c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)O[C@H](CO)[C@@H]1O.
What is the InChIKey of (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?
The InChIKey is MEPMUYFHANGNFI-DMZAVKPHSA-N. The full InChI is InChI=1S/C22H24FNO5/c23-16-5-4-14(22-21(28)20(27)19(26)18(11-25)29-22)10-15(16)9-12-3-6-17-13(8-12)2-1-7-24-17/h3-6,8,10,18-19,21-22,24-26,28H,1-2,7,9,11H2/t18-,19+,21?,22+/m1/s1.
What are the key properties of (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one?
(2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one has a molecular weight of 401.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one is sourced from PubChem (CID 145042148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).