(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one

C13H15NO — CID 139043408

IUPAC(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one
SMILESO=C1CC[C@@H]2CCc3ccccc3CN12
InChIInChI=1S/C13H15NO/c15-13-8-7-12-6-5-10-3-1-2-4-11(10)9-14(12)13/h1-4,12H,5-9H2/t12-/m0/s1
InChIKeyMDGPHGJMQPUIRJ-LBPRGKRZSA-N
MW201.27 g/mol
LogP2.12
Rot. Bonds

About (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one

(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one (PubChem CID 139043408) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one.

Molecular Properties

Compound Name(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one
PubChem CID139043408
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one
SMILESO=C1CC[C@@H]2CCc3ccccc3CN12
InChIInChI=1S/C13H15NO/c15-13-8-7-12-6-5-10-3-1-2-4-11(10)9-14(12)13/h1-4,12H,5-9H2/t12-/m0/s1
InChIKeyMDGPHGJMQPUIRJ-LBPRGKRZSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one?
The IUPAC name of (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one (CID 139043408) is (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one.
What is the SMILES notation for (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one?
The canonical SMILES for (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one is O=C1CC[C@@H]2CCc3ccccc3CN12.
What is the InChIKey of (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one?
The InChIKey is MDGPHGJMQPUIRJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO/c15-13-8-7-12-6-5-10-3-1-2-4-11(10)9-14(12)13/h1-4,12H,5-9H2/t12-/m0/s1.
What are the key properties of (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one?
(6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one has a molecular weight of 201.27 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5,6,6a,7,8,11-hexahydropyrrolo[1,2-b][2]benzazepin-9-one is sourced from PubChem (CID 139043408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).