(3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione

C21H22N2O2 — CID 95855113

IUPAC(3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCc1ccc(CN2C[C@H]3NC(=O)c4ccccc4C(=O)[C@@]3(C)C2)cc1
InChIInChI=1S/C21H22N2O2/c1-14-7-9-15(10-8-14)11-23-12-18-21(2,13-23)19(24)16-5-3-4-6-17(16)20(25)22-18/h3-10,18H,11-13H2,1-2H3,(H,22,25)/t18-,21+/m1/s1
InChIKeyVQWYMOOFHRKMKS-NQIIRXRSSA-N
MW334.42 g/mol
LogP2.81
Rot. Bonds2

About (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione

(3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione (PubChem CID 95855113) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione.

Molecular Properties

Compound Name(3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
PubChem CID95855113
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCc1ccc(CN2C[C@H]3NC(=O)c4ccccc4C(=O)[C@@]3(C)C2)cc1
InChIInChI=1S/C21H22N2O2/c1-14-7-9-15(10-8-14)11-23-12-18-21(2,13-23)19(24)16-5-3-4-6-17(16)20(25)22-18/h3-10,18H,11-13H2,1-2H3,(H,22,25)/t18-,21+/m1/s1
InChIKeyVQWYMOOFHRKMKS-NQIIRXRSSA-N
XLogP2.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-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 (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
The IUPAC name of (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione (CID 95855113) is (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione.
What is the SMILES notation for (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
The canonical SMILES for (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione is Cc1ccc(CN2C[C@H]3NC(=O)c4ccccc4C(=O)[C@@]3(C)C2)cc1.
What is the InChIKey of (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
The InChIKey is VQWYMOOFHRKMKS-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-7-9-15(10-8-14)11-23-12-18-21(2,13-23)19(24)16-5-3-4-6-17(16)20(25)22-18/h3-10,18H,11-13H2,1-2H3,(H,22,25)/t18-,21+/m1/s1.
What are the key properties of (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
(3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione has a molecular weight of 334.42 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-10a-methyl-2-[(4-methylphenyl)methyl]-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione is sourced from PubChem (CID 95855113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).