7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one

C25H34N2O4 — CID 13092514

IUPAC7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1
InChIInChI=1S/C25H34N2O4/c1-26(14-10-19-6-8-22(29-2)9-7-19)12-5-13-27-15-11-20-16-23(30-3)24(31-4)17-21(20)18-25(27)28/h6-9,16-17H,5,10-15,18H2,1-4H3
InChIKeyYNZRMJASGPITFJ-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.20
Rot. Bonds10

About 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one

7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 13092514) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID13092514
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1
InChIInChI=1S/C25H34N2O4/c1-26(14-10-19-6-8-22(29-2)9-7-19)12-5-13-27-15-11-20-16-23(30-3)24(31-4)17-21(20)18-25(27)28/h6-9,16-17H,5,10-15,18H2,1-4H3
InChIKeyYNZRMJASGPITFJ-UHFFFAOYSA-N
XLogP3.20
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
7,8-dimethoxy-3-[3-[methyl(4-naphthalen-2-yloxybutyl)amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 14099175
3-[3-[2-(2,6-dichlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;tetrahydrochloride
CID 90664276
7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 57162237
3-[3-[4-(4-amino-3,5-dibromophenyl)butyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 13319962
3-[3-[2-(5-bromo-1-benzothiophen-3-yl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 14896350
3-[3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 13319943
3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 13319944
3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 3045381
(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
CID 7343338
3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 14896318

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one (CID 13092514) is 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one is COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1.
What is the InChIKey of 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is YNZRMJASGPITFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-26(14-10-19-6-8-22(29-2)9-7-19)12-5-13-27-15-11-20-16-23(30-3)24(31-4)17-21(20)18-25(27)28/h6-9,16-17H,5,10-15,18H2,1-4H3.
What are the key properties of 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one?
7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 426.56 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 13092514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).