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

C22H24FNO3 — CID 118974030

IUPAC(2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one
SMILESO=C1C[C@@H](CO)O[C@@H](c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)C1
InChIInChI=1S/C22H24FNO3/c23-20-5-4-16(22-12-18(26)11-19(13-25)27-22)10-17(20)9-14-3-6-21-15(8-14)2-1-7-24-21/h3-6,8,10,19,22,24-25H,1-2,7,9,11-13H2/t19-,22+/m0/s1
InChIKeyWLZGPSOODHQWAO-SIKLNZKXSA-N
MW369.44 g/mol
LogP3.56
Rot. Bonds4

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

(2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one (PubChem CID 118974030) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is (2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one.

Molecular Properties

Compound Name(2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one
PubChem CID118974030
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name(2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one
SMILESO=C1C[C@@H](CO)O[C@@H](c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)C1
InChIInChI=1S/C22H24FNO3/c23-20-5-4-16(22-12-18(26)11-19(13-25)27-22)10-17(20)9-14-3-6-21-15(8-14)2-1-7-24-21/h3-6,8,10,19,22,24-25H,1-2,7,9,11-13H2/t19-,22+/m0/s1
InChIKeyWLZGPSOODHQWAO-SIKLNZKXSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one?
The IUPAC name of (2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one (CID 118974030) is (2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one.
What is the SMILES notation for (2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one?
The canonical SMILES for (2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one is O=C1C[C@@H](CO)O[C@@H](c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)C1.
What is the InChIKey of (2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one?
The InChIKey is WLZGPSOODHQWAO-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H24FNO3/c23-20-5-4-16(22-12-18(26)11-19(13-25)27-22)10-17(20)9-14-3-6-21-15(8-14)2-1-7-24-21/h3-6,8,10,19,22,24-25H,1-2,7,9,11-13H2/t19-,22+/m0/s1.
What are the key properties of (2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one?
(2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one has a molecular weight of 369.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxan-4-one is sourced from PubChem (CID 118974030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).