5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione

C16H18N2O3 — CID 155480149

IUPAC5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione
SMILESCC1C=CC2=C(C1)C(=O)N([C@H]1CCC=CN(C)C1=O)C2=O
InChIInChI=1S/C16H18N2O3/c1-10-6-7-11-12(9-10)15(20)18(14(11)19)13-5-3-4-8-17(2)16(13)21/h4,6-8,10,13H,3,5,9H2,1-2H3/t10?,13-/m0/s1
InChIKeyBSHMIVIRGMHOJA-HQVZTVAUSA-N
MW286.33 g/mol
LogP1.38
Rot. Bonds1

About 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione

5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione (PubChem CID 155480149) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione
PubChem CID155480149
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione
SMILESCC1C=CC2=C(C1)C(=O)N([C@H]1CCC=CN(C)C1=O)C2=O
InChIInChI=1S/C16H18N2O3/c1-10-6-7-11-12(9-10)15(20)18(14(11)19)13-5-3-4-8-17(2)16(13)21/h4,6-8,10,13H,3,5,9H2,1-2H3/t10?,13-/m0/s1
InChIKeyBSHMIVIRGMHOJA-HQVZTVAUSA-N
XLogP1.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione (CID 155480149) is 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione is CC1C=CC2=C(C1)C(=O)N([C@H]1CCC=CN(C)C1=O)C2=O.
What is the InChIKey of 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione?
The InChIKey is BSHMIVIRGMHOJA-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-6-7-11-12(9-10)15(20)18(14(11)19)13-5-3-4-8-17(2)16(13)21/h4,6-8,10,13H,3,5,9H2,1-2H3/t10?,13-/m0/s1.
What are the key properties of 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione?
5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione has a molecular weight of 286.33 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-azepin-3-yl]-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 155480149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).