(3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one

C21H17NO2 — CID 12694467

IUPAC(3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2[C@@H](O)[C@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H17NO2/c23-20-17-13-7-8-14-18(17)21(24)22(16-11-5-2-6-12-16)19(20)15-9-3-1-4-10-15/h1-14,19-20,23H/t19-,20+/m0/s1
InChIKeyTYQCMZFNZOTIKY-VQTJNVASSA-N
MW315.37 g/mol
LogP4.12
Rot. Bonds2

About (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one

(3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one (PubChem CID 12694467) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one
PubChem CID12694467
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name(3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2[C@@H](O)[C@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H17NO2/c23-20-17-13-7-8-14-18(17)21(24)22(16-11-5-2-6-12-16)19(20)15-9-3-1-4-10-15/h1-14,19-20,23H/t19-,20+/m0/s1
InChIKeyTYQCMZFNZOTIKY-VQTJNVASSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one (CID 12694467) is (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2[C@@H](O)[C@H](c2ccccc2)N1c1ccccc1.
What is the InChIKey of (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is TYQCMZFNZOTIKY-VQTJNVASSA-N. The full InChI is InChI=1S/C21H17NO2/c23-20-17-13-7-8-14-18(17)21(24)22(16-11-5-2-6-12-16)19(20)15-9-3-1-4-10-15/h1-14,19-20,23H/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one?
(3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 315.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-2,3-diphenyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 12694467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).