7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one

C17H23NO3 — CID 123825761

IUPAC7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
SMILESCCCCCN1C=Cc2cc(OC)c(OC)cc2CC1=O
InChIInChI=1S/C17H23NO3/c1-4-5-6-8-18-9-7-13-10-15(20-2)16(21-3)11-14(13)12-17(18)19/h7,9-11H,4-6,8,12H2,1-3H3
InChIKeyUQHDAQMKHMWBNN-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.25
Rot. Bonds6

About 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one

7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one (PubChem CID 123825761) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
PubChem CID123825761
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
SMILESCCCCCN1C=Cc2cc(OC)c(OC)cc2CC1=O
InChIInChI=1S/C17H23NO3/c1-4-5-6-8-18-9-7-13-10-15(20-2)16(21-3)11-14(13)12-17(18)19/h7,9-11H,4-6,8,12H2,1-3H3
InChIKeyUQHDAQMKHMWBNN-UHFFFAOYSA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
CID 144748292
3-butyl-7,8-dimethyl-1H-3-benzazepin-2-one
CID 90213760
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
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 71707077
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one
CID 70385548
7,8-dimethoxy-3-(3-phenylprop-2-enyl)-1H-3-benzazepin-2-one
CID 71826933
3-[(3-fluorophenyl)methyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 71709298
7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one
CID 67849574
3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 134409789

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one?
The IUPAC name of 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one (CID 123825761) is 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one is CCCCCN1C=Cc2cc(OC)c(OC)cc2CC1=O.
What is the InChIKey of 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one?
The InChIKey is UQHDAQMKHMWBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-5-6-8-18-9-7-13-10-15(20-2)16(21-3)11-14(13)12-17(18)19/h7,9-11H,4-6,8,12H2,1-3H3.
What are the key properties of 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one?
7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one has a molecular weight of 289.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one is sourced from PubChem (CID 123825761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).