4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one

C25H24FNO4 — CID 6443973

IUPAC4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3/b12-11+/t18-,19-/m1/s1
InChIKeyNNYJKTFIAUUWRQ-MCBHFWOFSA-N
MW421.47 g/mol
LogP4.47
Rot. Bonds4

About 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one

4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one (PubChem CID 6443973) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one
PubChem CID6443973
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3/b12-11+/t18-,19-/m1/s1
InChIKeyNNYJKTFIAUUWRQ-MCBHFWOFSA-N
XLogP4.47
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one (CID 6443973) is 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one is CC(C)n1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one?
The InChIKey is NNYJKTFIAUUWRQ-MCBHFWOFSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3/b12-11+/t18-,19-/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one?
4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one has a molecular weight of 421.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 6443973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).