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

C22H24FNO4 — CID 145042246

IUPAC6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESO=C1C(O)CC(c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)OC1CO
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
InChIKeyFBBVMZWCZCKYCF-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.53
Rot. Bonds4

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

6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (PubChem CID 145042246) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
PubChem CID145042246
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESO=C1C(O)CC(c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)OC1CO
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
InChIKeyFBBVMZWCZCKYCF-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The IUPAC name of 6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (CID 145042246) is 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 6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The canonical SMILES for 6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is O=C1C(O)CC(c2ccc(F)c(Cc3ccc4c(c3)CCCN4)c2)OC1CO.
What is the InChIKey of 6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The InChIKey is FBBVMZWCZCKYCF-UHFFFAOYSA-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.
What are the key properties of 6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
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 6-[4-fluoro-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)phenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 145042246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).