(3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C19H21N3O — CID 67470782

IUPAC(3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESNc1ccc2c(c1)C(=O)NC[C@H]1CN(Cc3ccccc3)CC21
InChIInChI=1S/C19H21N3O/c20-15-6-7-16-17(8-15)19(23)21-9-14-11-22(12-18(14)16)10-13-4-2-1-3-5-13/h1-8,14,18H,9-12,20H2,(H,21,23)/t14-,18?/m0/s1
InChIKeyKZSCZMJHDZCBDD-PIVQAISJSA-N
MW307.40 g/mol
LogP2.23
Rot. Bonds2

About (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67470782) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67470782
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESNc1ccc2c(c1)C(=O)NC[C@H]1CN(Cc3ccccc3)CC21
InChIInChI=1S/C19H21N3O/c20-15-6-7-16-17(8-15)19(23)21-9-14-11-22(12-18(14)16)10-13-4-2-1-3-5-13/h1-8,14,18H,9-12,20H2,(H,21,23)/t14-,18?/m0/s1
InChIKeyKZSCZMJHDZCBDD-PIVQAISJSA-N
XLogP2.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one 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)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67470782) is (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is Nc1ccc2c(c1)C(=O)NC[C@H]1CN(Cc3ccccc3)CC21.
What is the InChIKey of (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is KZSCZMJHDZCBDD-PIVQAISJSA-N. The full InChI is InChI=1S/C19H21N3O/c20-15-6-7-16-17(8-15)19(23)21-9-14-11-22(12-18(14)16)10-13-4-2-1-3-5-13/h1-8,14,18H,9-12,20H2,(H,21,23)/t14-,18?/m0/s1.
What are the key properties of (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 307.40 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67470782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).