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

C28H38N2O4 — CID 68533469

IUPAC1-(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
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCNCC1Cc3cc(OC(C)(C)C)ccc31)CC2
InChIInChI=1S/C28H38N2O4/c1-28(2,3)34-23-6-7-24-21(15-23)14-22(24)18-29-11-8-27(31)30-12-9-19-16-25(32-4)26(33-5)17-20(19)10-13-30/h6-7,15-17,22,29H,8-14,18H2,1-5H3
InChIKeyBPRORBWQIZMXCB-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.13
Rot. Bonds8

About 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

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 (PubChem CID 68533469) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID68533469
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name1-(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
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCNCC1Cc3cc(OC(C)(C)C)ccc31)CC2
InChIInChI=1S/C28H38N2O4/c1-28(2,3)34-23-6-7-24-21(15-23)14-22(24)18-29-11-8-27(31)30-12-9-19-16-25(32-4)26(33-5)17-20(19)10-13-30/h6-7,15-17,22,29H,8-14,18H2,1-5H3
InChIKeyBPRORBWQIZMXCB-UHFFFAOYSA-N
XLogP4.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.13
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-[[3-[(2-methylpropan-2-yl)oxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methylamino]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(5-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
CID 68533265
[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate
CID 68974981
2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-methylamino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propanamide
CID 91382587
[6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate
CID 150231024
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CCN(C(=O)CCNCC1Cc3cc(OC(C)(C)C)ccc31)CC2.
What is the InChIKey of 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?
The InChIKey is BPRORBWQIZMXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-28(2,3)34-23-6-7-24-21(15-23)14-22(24)18-29-11-8-27(31)30-12-9-19-16-25(32-4)26(33-5)17-20(19)10-13-30/h6-7,15-17,22,29H,8-14,18H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 466.62 g/mol, XLogP of 4.13, 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-[[3-[(2-methylpropan-2-yl)oxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methylamino]propan-1-one is sourced from PubChem (CID 68533469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).