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

C22H24FNO4 — CID 118973987

IUPAC(2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESO=C1[C@H](O)C[C@H](c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)O[C@@H]1CO
InChIInChI=1S/C22H24FNO4/c23-17-5-4-15(20-11-19(26)22(27)21(12-25)28-20)10-16(17)9-13-3-6-18-14(8-13)2-1-7-24-18/h3-6,8,10,19-21,24-26H,1-2,7,9,11-12H2/t19-,20-,21-/m1/s1
InChIKeyFBBVMZWCZCKYCF-NJDAHSKKSA-N
MW385.44 g/mol
LogP2.53
Rot. Bonds4

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

(2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (PubChem CID 118973987) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is (2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
PubChem CID118973987
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name(2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESO=C1[C@H](O)C[C@H](c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)O[C@@H]1CO
InChIInChI=1S/C22H24FNO4/c23-17-5-4-15(20-11-19(26)22(27)21(12-25)28-20)10-16(17)9-13-3-6-18-14(8-13)2-1-7-24-18/h3-6,8,10,19-21,24-26H,1-2,7,9,11-12H2/t19-,20-,21-/m1/s1
InChIKeyFBBVMZWCZCKYCF-NJDAHSKKSA-N
XLogP2.53
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The IUPAC name of (2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (CID 118973987) is (2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The canonical SMILES for (2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is O=C1[C@H](O)C[C@H](c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)O[C@@H]1CO.
What is the InChIKey of (2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The InChIKey is FBBVMZWCZCKYCF-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H24FNO4/c23-17-5-4-15(20-11-19(26)22(27)21(12-25)28-20)10-16(17)9-13-3-6-18-14(8-13)2-1-7-24-18/h3-6,8,10,19-21,24-26H,1-2,7,9,11-12H2/t19-,20-,21-/m1/s1.
What are the key properties of (2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
(2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one has a molecular weight of 385.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R)-6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 118973987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).