(3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine

C13H18BrN3 — CID 128843555

IUPAC(3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
SMILESBrc1cnccc1N1CC[C@@H]2CNC[C@@H]2CC1
InChIInChI=1S/C13H18BrN3/c14-12-9-15-4-1-13(12)17-5-2-10-7-16-8-11(10)3-6-17/h1,4,9-11,16H,2-3,5-8H2/t10-,11+
InChIKeyVDFRRWUPPDNWOE-PHIMTYICSA-N
MW296.21 g/mol
LogP2.28
Rot. Bonds1

About (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine

(3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine (PubChem CID 128843555) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine.

Molecular Properties

Compound Name(3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
PubChem CID128843555
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name(3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
SMILESBrc1cnccc1N1CC[C@@H]2CNC[C@@H]2CC1
InChIInChI=1S/C13H18BrN3/c14-12-9-15-4-1-13(12)17-5-2-10-7-16-8-11(10)3-6-17/h1,4,9-11,16H,2-3,5-8H2/t10-,11+
InChIKeyVDFRRWUPPDNWOE-PHIMTYICSA-N
XLogP2.28
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
The IUPAC name of (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine (CID 128843555) is (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine.
What is the SMILES notation for (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
The canonical SMILES for (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine is Brc1cnccc1N1CC[C@@H]2CNC[C@@H]2CC1.
What is the InChIKey of (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
The InChIKey is VDFRRWUPPDNWOE-PHIMTYICSA-N. The full InChI is InChI=1S/C13H18BrN3/c14-12-9-15-4-1-13(12)17-5-2-10-7-16-8-11(10)3-6-17/h1,4,9-11,16H,2-3,5-8H2/t10-,11+.
What are the key properties of (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine?
(3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine has a molecular weight of 296.21 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine is sourced from PubChem (CID 128843555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).