8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide

C20H24BrN — CID 45263061

IUPAC8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide
SMILESBr.c1ccc(C2CN3CCCCCC3c3ccccc32)cc1
InChIInChI=1S/C20H23N.BrH/c1-3-9-16(10-4-1)19-15-21-14-8-2-5-13-20(21)18-12-7-6-11-17(18)19;/h1,3-4,6-7,9-12,19-20H,2,5,8,13-15H2;1H
InChIKeyLQUSLUMCJJKGQX-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.33
Rot. Bonds1

About 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide

8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide (PubChem CID 45263061) has the molecular formula C20H24BrN and a molecular weight of 358.32 g/mol. Its IUPAC name is 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide.

Molecular Properties

Compound Name8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide
PubChem CID45263061
Molecular FormulaC20H24BrN
Molecular Weight358.32 g/mol
Exact Mass357.11
IUPAC Name8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide
SMILESBr.c1ccc(C2CN3CCCCCC3c3ccccc32)cc1
InChIInChI=1S/C20H23N.BrH/c1-3-9-16(10-4-1)19-15-21-14-8-2-5-13-20(21)18-12-7-6-11-17(18)19;/h1,3-4,6-7,9-12,19-20H,2,5,8,13-15H2;1H
InChIKeyLQUSLUMCJJKGQX-UHFFFAOYSA-N
XLogP5.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide with MolForge

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Related Compounds

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CID 6468
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CID 8966
1,2,3,4-Tetrahydro-1-phenylisoquinoline
CID 100137
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2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
CID 3057770
Mcn 4612
CID 135949
6-Phenyl-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13202963
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CID 436347

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide?
The IUPAC name of 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide (CID 45263061) is 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide.
What is the SMILES notation for 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide?
The canonical SMILES for 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide is Br.c1ccc(C2CN3CCCCCC3c3ccccc32)cc1.
What is the InChIKey of 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide?
The InChIKey is LQUSLUMCJJKGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.BrH/c1-3-9-16(10-4-1)19-15-21-14-8-2-5-13-20(21)18-12-7-6-11-17(18)19;/h1,3-4,6-7,9-12,19-20H,2,5,8,13-15H2;1H.
What are the key properties of 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide?
8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide has a molecular weight of 358.32 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-1,2,3,4,5,7,8,12b-octahydroazepino[2,1-a]isoquinoline;hydrobromide is sourced from PubChem (CID 45263061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).