(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one

C16H19NO2 — CID 40938680

IUPAC(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCO[C@@H]1C2=C(CCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-19-16-14-10-6-5-9-13(14)15(18)17(16)11-12-7-3-2-4-8-12/h2-4,7-8,16H,5-6,9-11H2,1H3/t16-/m1/s1
InChIKeyFVQXKAIXKBLPAI-MRXNPFEDSA-N
MW257.33 g/mol
LogP2.87
Rot. Bonds3

About (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one

(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 40938680) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID40938680
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCO[C@@H]1C2=C(CCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-19-16-14-10-6-5-9-13(14)15(18)17(16)11-12-7-3-2-4-8-12/h2-4,7-8,16H,5-6,9-11H2,1H3/t16-/m1/s1
InChIKeyFVQXKAIXKBLPAI-MRXNPFEDSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-benzyl-3-propan-2-yloxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40884554
(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 28685790
(2S)-1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one
CID 26885866
1-benzyl-6-methoxypiperidin-2-one
CID 10036374
1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one
CID 11439021
(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 7299547
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(1R,10S)-11-benzyl-11-azatricyclo[8.2.2.02,9]tetradeca-2(9),13-dien-12-one
CID 10990036
(6S)-1-benzyl-6-propanoylpiperidin-2-one
CID 134835246
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777
2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one
CID 11064491

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 40938680) is (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one is CO[C@@H]1C2=C(CCCC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is FVQXKAIXKBLPAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-16-14-10-6-5-9-13(14)15(18)17(16)11-12-7-3-2-4-8-12/h2-4,7-8,16H,5-6,9-11H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one?
(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 257.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 40938680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).