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

C25H32N2O4 — CID 68533265

IUPAC1-(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
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCNCC1Cc3cccc(OC)c31)CC2
InChIInChI=1S/C25H32N2O4/c1-29-21-6-4-5-19-13-20(25(19)21)16-26-10-7-24(28)27-11-8-17-14-22(30-2)23(31-3)15-18(17)9-12-27/h4-6,14-15,20,26H,7-13,16H2,1-3H3
InChIKeyNBQAPVMOJFWKHY-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.96
Rot. Bonds8

About 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

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 (PubChem CID 68533265) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID68533265
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-(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
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCNCC1Cc3cccc(OC)c31)CC2
InChIInChI=1S/C25H32N2O4/c1-29-21-6-4-5-19-13-20(25(19)21)16-26-10-7-24(28)27-11-8-17-14-22(30-2)23(31-3)15-18(17)9-12-27/h4-6,14-15,20,26H,7-13,16H2,1-3H3
InChIKeyNBQAPVMOJFWKHY-UHFFFAOYSA-N
XLogP2.96
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(4-methoxy-3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
CID 68529719
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
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-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
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)-3-(pentylamino)propan-1-one
CID 109031180
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
N-[3-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109031226
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(furan-2-yl)propan-1-one
CID 56819353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CCN(C(=O)CCNCC1Cc3cccc(OC)c31)CC2.
What is the InChIKey of 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?
The InChIKey is NBQAPVMOJFWKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-29-21-6-4-5-19-13-20(25(19)21)16-26-10-7-24(28)27-11-8-17-14-22(30-2)23(31-3)15-18(17)9-12-27/h4-6,14-15,20,26H,7-13,16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 424.54 g/mol, XLogP of 2.96, 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-[(5-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one is sourced from PubChem (CID 68533265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).