3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide

C21H23N3O2 — CID 67167718

IUPAC3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@H]2CNC[C@H]32)c1
InChIInChI=1S/C21H23N3O2/c1-24(2)21(26)15-5-3-4-13(8-15)14-6-7-17-18(9-14)20(25)23-11-16-10-22-12-19(16)17/h3-9,16,19,22H,10-12H2,1-2H3,(H,23,25)/t16-,19+/m1/s1
InChIKeyZUFOZTUQMGYOBQ-APWZRJJASA-N
MW349.43 g/mol
LogP2.10
Rot. Bonds2

About 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide

3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide (PubChem CID 67167718) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide
PubChem CID67167718
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@H]2CNC[C@H]32)c1
InChIInChI=1S/C21H23N3O2/c1-24(2)21(26)15-5-3-4-13(8-15)14-6-7-17-18(9-14)20(25)23-11-16-10-22-12-19(16)17/h3-9,16,19,22H,10-12H2,1-2H3,(H,23,25)/t16-,19+/m1/s1
InChIKeyZUFOZTUQMGYOBQ-APWZRJJASA-N
XLogP2.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide (CID 67167718) is 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@H]2CNC[C@H]32)c1.
What is the InChIKey of 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is ZUFOZTUQMGYOBQ-APWZRJJASA-N. The full InChI is InChI=1S/C21H23N3O2/c1-24(2)21(26)15-5-3-4-13(8-15)14-6-7-17-18(9-14)20(25)23-11-16-10-22-12-19(16)17/h3-9,16,19,22H,10-12H2,1-2H3,(H,23,25)/t16-,19+/m1/s1.
What are the key properties of 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide?
3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 349.43 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 67167718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).