7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one

C28H36N2O4 — CID 67849574

IUPAC7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one
SMILESCOc1cccc(C2(CN(C)CCCN3C=Cc4cc(OC)c(OC)cc4CC3=O)CCC2)c1
InChIInChI=1S/C28H36N2O4/c1-29(20-28(11-6-12-28)23-8-5-9-24(19-23)32-2)13-7-14-30-15-10-21-16-25(33-3)26(34-4)17-22(21)18-27(30)31/h5,8-10,15-17,19H,6-7,11-14,18,20H2,1-4H3
InChIKeyYNIRGBMVHXNYNG-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.51
Rot. Bonds10

About 7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one

7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one (PubChem CID 67849574) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one
PubChem CID67849574
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one
SMILESCOc1cccc(C2(CN(C)CCCN3C=Cc4cc(OC)c(OC)cc4CC3=O)CCC2)c1
InChIInChI=1S/C28H36N2O4/c1-29(20-28(11-6-12-28)23-8-5-9-24(19-23)32-2)13-7-14-30-15-10-21-16-25(33-3)26(34-4)17-22(21)18-27(30)31/h5,8-10,15-17,19H,6-7,11-14,18,20H2,1-4H3
InChIKeyYNIRGBMVHXNYNG-UHFFFAOYSA-N
XLogP4.51
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one?
The IUPAC name of 7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one (CID 67849574) is 7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one is COc1cccc(C2(CN(C)CCCN3C=Cc4cc(OC)c(OC)cc4CC3=O)CCC2)c1.
What is the InChIKey of 7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one?
The InChIKey is YNIRGBMVHXNYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-29(20-28(11-6-12-28)23-8-5-9-24(19-23)32-2)13-7-14-30-15-10-21-16-25(33-3)26(34-4)17-22(21)18-27(30)31/h5,8-10,15-17,19H,6-7,11-14,18,20H2,1-4H3.
What are the key properties of 7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one?
7,8-dimethoxy-3-[3-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one has a molecular weight of 464.61 g/mol, XLogP of 4.51, 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-[[1-(3-methoxyphenyl)cyclobutyl]methyl-methylamino]propyl]-1H-3-benzazepin-2-one is sourced from PubChem (CID 67849574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).