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

C26H36N2O6 — CID 13319944

IUPAC3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1ccc(C(O)CN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIInChI=1S/C26H36N2O6/c1-27(17-21(29)19-7-8-22(31-2)23(14-19)32-3)10-6-11-28-12-9-18-13-24(33-4)25(34-5)15-20(18)16-26(28)30/h7-8,13-15,21,29H,6,9-12,16-17H2,1-5H3
InChIKeyGBBMIHDXFRQORR-UHFFFAOYSA-N
MW472.58 g/mol
LogP2.70
Rot. Bonds11

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

3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 13319944) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is 3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID13319944
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1ccc(C(O)CN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIInChI=1S/C26H36N2O6/c1-27(17-21(29)19-7-8-22(31-2)23(14-19)32-3)10-6-11-28-12-9-18-13-24(33-4)25(34-5)15-20(18)16-26(28)30/h7-8,13-15,21,29H,6,9-12,16-17H2,1-5H3
InChIKeyGBBMIHDXFRQORR-UHFFFAOYSA-N
XLogP2.70
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 57162237
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-(2,6-dichlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;tetrahydrochloride
CID 90664276
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
3-[3-[4-(4-amino-3,5-dibromophenyl)butyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 13319962
7,8-dimethoxy-3-[3-[methyl(4-naphthalen-2-yloxybutyl)amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 14099175
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)ethyl-methylamino]ethanol
CID 63699776
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
7,8-dimethoxy-3-[3-[methyl-[1-(2-methylnaphthalen-1-yl)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 70385457

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (CID 13319944) is 3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is COc1ccc(C(O)CN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC.
What is the InChIKey of 3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is GBBMIHDXFRQORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-27(17-21(29)19-7-8-22(31-2)23(14-19)32-3)10-6-11-28-12-9-18-13-24(33-4)25(34-5)15-20(18)16-26(28)30/h7-8,13-15,21,29H,6,9-12,16-17H2,1-5H3.
What are the key properties of 3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 472.58 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 13319944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).