(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one

C23H21NO — CID 160964230

IUPAC(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2C[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H21NO/c25-23-22-14-8-7-13-20(22)16-21(15-18-9-3-1-4-10-18)24(23)17-19-11-5-2-6-12-19/h1-14,21H,15-17H2/t21-/m0/s1
InChIKeySXKBPKUVANOJKY-NRFANRHFSA-N
MW327.43 g/mol
LogP4.50
Rot. Bonds4

About (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one

(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one (PubChem CID 160964230) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one
PubChem CID160964230
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2C[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H21NO/c25-23-22-14-8-7-13-20(22)16-21(15-18-9-3-1-4-10-18)24(23)17-19-11-5-2-6-12-19/h1-14,21H,15-17H2/t21-/m0/s1
InChIKeySXKBPKUVANOJKY-NRFANRHFSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,4S)-2-benzyl-4-deuterio-3-(3-phenylpropyl)-3,4-dihydroisoquinolin-1-one
CID 177439543
(6R)-1,6-dibenzylpiperidine-2,4-dione
CID 54253000
2-benzyl-1-ethyl-2,3-dihydroindole
CID 70645248
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
2-(1-benzyl-2,3-dihydroindol-2-yl)ethanamine
CID 115107304
2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
2-(1-benzyl-2,3-dihydroindol-2-yl)acetaldehyde
CID 115107298
(5S)-1,5-dibenzylpyrazolidin-3-one
CID 102075291
1-benzyl-2-phenyl-2,3-dihydroquinolin-4-one
CID 134841606
3-benzyl-1H-2,3-benzoxazin-4-one
CID 134095286
1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318444

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one (CID 160964230) is (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2C[C@H](Cc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SXKBPKUVANOJKY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21NO/c25-23-22-14-8-7-13-20(22)16-21(15-18-9-3-1-4-10-18)24(23)17-19-11-5-2-6-12-19/h1-14,21H,15-17H2/t21-/m0/s1.
What are the key properties of (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one?
(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 327.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 160964230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).