3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium

C15H19ClNO3+ — CID 144748292

IUPAC3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCC[ClH+])C=C2
InChIInChI=1S/C15H19ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9,16H,3,5-6,10H2,1-2H3/q+1
InChIKeyCGDOUQIPMTZCJX-UHFFFAOYSA-N
MW296.77 g/mol
LogP1.73
Rot. Bonds5

About 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium

3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium (PubChem CID 144748292) has the molecular formula C15H19ClNO3+ and a molecular weight of 296.77 g/mol. Its IUPAC name is 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium.

Molecular Properties

Compound Name3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
PubChem CID144748292
Molecular FormulaC15H19ClNO3+
Molecular Weight296.77 g/mol
Exact Mass296.10
IUPAC Name3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCC[ClH+])C=C2
InChIInChI=1S/C15H19ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9,16H,3,5-6,10H2,1-2H3/q+1
InChIKeyCGDOUQIPMTZCJX-UHFFFAOYSA-N
XLogP1.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
CID 123825761
3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326
3-[2-(1,3-dioxan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 11530069
3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 13319937
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-(trideuteriomethyl)amino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 71315294
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide
CID 110206389
3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 71709298
3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one
CID 90213760
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one
CID 70385548
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 71707077
7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one
CID 71826933
7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one
CID 67849574

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium?
The IUPAC name of 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium (CID 144748292) is 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium.
What is the SMILES notation for 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium?
The canonical SMILES for 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium is COc1cc2c(cc1OC)CC(=O)N(CCC[ClH+])C=C2.
What is the InChIKey of 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium?
The InChIKey is CGDOUQIPMTZCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9,16H,3,5-6,10H2,1-2H3/q+1.
What are the key properties of 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium?
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium has a molecular weight of 296.77 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium is sourced from PubChem (CID 144748292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).