(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one

C17H15NO3 — CID 164681160

IUPAC(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N[C@H]2CC(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-12-7-8-13-14(9-12)17(20)18-15(13)10-16(19)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyHMHMSZWXVKEUQQ-HNNXBMFYSA-N
MW281.31 g/mol
LogP2.75
Rot. Bonds4

About (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one

(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one (PubChem CID 164681160) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one
PubChem CID164681160
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N[C@H]2CC(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-12-7-8-13-14(9-12)17(20)18-15(13)10-16(19)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyHMHMSZWXVKEUQQ-HNNXBMFYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
N-(cyclopropylmethyl)-2-(5-methoxy-3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 44753603
N-cyclohexyl-2-[(1S)-5-methoxy-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 1432987
(3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681151
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681170
(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681172
(1S,1aR,7bR)-5-methoxy-1-methyl-1-phenyl-2,7b-dihydro-1aH-cyclopropa[c]isoquinolin-3-one
CID 134957694
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
2-benzoyl-5-methoxyindene-1,3-dione
CID 122369760
N-[(2,6-dimethoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 95126376
2-(2,4-dimethoxyphenyl)-1-phenylethanone
CID 10467591

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one (CID 164681160) is (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one is COc1ccc2c(c1)C(=O)N[C@H]2CC(=O)c1ccccc1.
What is the InChIKey of (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one?
The InChIKey is HMHMSZWXVKEUQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-12-7-8-13-14(9-12)17(20)18-15(13)10-16(19)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one?
(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one has a molecular weight of 281.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164681160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).