7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one

C25H34N4O3 — CID 155561496

IUPAC7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCCN1CCN(c3ccccn3)CC1)CCC2
InChIInChI=1S/C25H34N4O3/c1-31-22-18-20-8-7-13-29(25(30)21(20)19-23(22)32-2)12-6-5-11-27-14-16-28(17-15-27)24-9-3-4-10-26-24/h3-4,9-10,18-19H,5-8,11-17H2,1-2H3
InChIKeyNZGWRTVGHIZQDX-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.09
Rot. Bonds8

About 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one

7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 155561496) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID155561496
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCCN1CCN(c3ccccn3)CC1)CCC2
InChIInChI=1S/C25H34N4O3/c1-31-22-18-20-8-7-13-29(25(30)21(20)19-23(22)32-2)12-6-5-11-27-14-16-28(17-15-27)24-9-3-4-10-26-24/h3-4,9-10,18-19H,5-8,11-17H2,1-2H3
InChIKeyNZGWRTVGHIZQDX-UHFFFAOYSA-N
XLogP3.09
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ketone, 4-(2-pyridyl)piperazinyl 3,4,5-trimethoxyphenyl
CID 28761
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
(3-Methoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 790124
2-Ethyl-13-(3-methoxyphenyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470724
4-(propan-2-yloxy)-N-(pyridin-2-yl)-N-(3,4,5-trimethoxybenzyl)benzamide
CID 16015944
2-(3,4-dimethoxyphenyl)-N-(4-methylpyridin-2-yl)acetamide
CID 762085
(4-Ethoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 891507
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
N-(3-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17394922
N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 24982977
6,7-Dimethoxy-2-(2-pyridyl)isoindolin-1-one
CID 659311
N-(2-(4-(3-cyanopyridin-2-yl)piperazin-1-yl)ethyl)-3-methoxybenzamide
CID 49788869

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 155561496) is 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one is COc1cc2c(cc1OC)C(=O)N(CCCCN1CCN(c3ccccn3)CC1)CCC2.
What is the InChIKey of 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is NZGWRTVGHIZQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-31-22-18-20-8-7-13-29(25(30)21(20)19-23(22)32-2)12-6-5-11-27-14-16-28(17-15-27)24-9-3-4-10-26-24/h3-4,9-10,18-19H,5-8,11-17H2,1-2H3.
What are the key properties of 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 438.57 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 155561496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).