4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one

C23H17NO3 — CID 135972429

IUPAC4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one
SMILESO=C(c1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H17NO3/c25-21(17-11-5-2-6-12-17)20-18-13-7-8-14-19(18)22(26)24(23(20)27)15-16-9-3-1-4-10-16/h1-14,27H,15H2
InChIKeyLWWJMCWBGCUHMI-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.99
Rot. Bonds4

About 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one

4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one (PubChem CID 135972429) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one
PubChem CID135972429
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one
SMILESO=C(c1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H17NO3/c25-21(17-11-5-2-6-12-17)20-18-13-7-8-14-19(18)22(26)24(23(20)27)15-16-9-3-1-4-10-16/h1-14,27H,15H2
InChIKeyLWWJMCWBGCUHMI-UHFFFAOYSA-N
XLogP3.99
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one (CID 135972429) is 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one is O=C(c1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one?
The InChIKey is LWWJMCWBGCUHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c25-21(17-11-5-2-6-12-17)20-18-13-7-8-14-19(18)22(26)24(23(20)27)15-16-9-3-1-4-10-16/h1-14,27H,15H2.
What are the key properties of 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one?
4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one has a molecular weight of 355.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2-benzyl-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 135972429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).