1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one

C26H34N2O4 — CID 68529719

IUPAC1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
SMILESCOc1cc2c(cc1C)CC2CNCCC(=O)N1CCc2cc(OC)c(OC)cc2CC1
InChIInChI=1S/C26H34N2O4/c1-17-11-20-12-21(22(20)15-23(17)30-2)16-27-8-5-26(29)28-9-6-18-13-24(31-3)25(32-4)14-19(18)7-10-28/h11,13-15,21,27H,5-10,12,16H2,1-4H3
InChIKeyHNFFODAWGMRZFX-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.27
Rot. Bonds8

About 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one

1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one (PubChem CID 68529719) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
PubChem CID68529719
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
SMILESCOc1cc2c(cc1C)CC2CNCCC(=O)N1CCc2cc(OC)c(OC)cc2CC1
InChIInChI=1S/C26H34N2O4/c1-17-11-20-12-21(22(20)15-23(17)30-2)16-27-8-5-26(29)28-9-6-18-13-24(31-3)25(32-4)14-19(18)7-10-28/h11,13-15,21,27H,5-10,12,16H2,1-4H3
InChIKeyHNFFODAWGMRZFX-UHFFFAOYSA-N
XLogP3.27
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(3-methoxy-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
CID 68529720
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methylamino]propan-1-one
CID 68533469
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(5-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
CID 68533265
2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide
CID 68971897
3-[cyclopentylmethyl-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]amino]-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68531240
3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-pyrrolidin-1-ylethanone
CID 25146025
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-piperidin-1-ylethanone
CID 25145905
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109031194
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one?
The IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one (CID 68529719) is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one.
What is the SMILES notation for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one?
The canonical SMILES for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one is COc1cc2c(cc1C)CC2CNCCC(=O)N1CCc2cc(OC)c(OC)cc2CC1.
What is the InChIKey of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one?
The InChIKey is HNFFODAWGMRZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-17-11-20-12-21(22(20)15-23(17)30-2)16-27-8-5-26(29)28-9-6-18-13-24(31-3)25(32-4)14-19(18)7-10-28/h11,13-15,21,27H,5-10,12,16H2,1-4H3.
What are the key properties of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one?
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one has a molecular weight of 438.57 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one is sourced from PubChem (CID 68529719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).