7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one

C26H33N3O3 — CID 19804058

IUPAC7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCCc3cccnc3)C1)C=C2
InChIInChI=1S/C26H33N3O3/c1-31-24-14-22-9-13-29(26(30)16-23(22)15-25(24)32-2)19-21-8-5-12-28(18-21)11-4-7-20-6-3-10-27-17-20/h3,6,9-10,13-15,17,21H,4-5,7-8,11-12,16,18-19H2,1-2H3
InChIKeyYPRNEGZLVPUHKX-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.80
Rot. Bonds8

About 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one

7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one (PubChem CID 19804058) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one
PubChem CID19804058
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCCc3cccnc3)C1)C=C2
InChIInChI=1S/C26H33N3O3/c1-31-24-14-22-9-13-29(26(30)16-23(22)15-25(24)32-2)19-21-8-5-12-28(18-21)11-4-7-20-6-3-10-27-17-20/h3,6,9-10,13-15,17,21H,4-5,7-8,11-12,16,18-19H2,1-2H3
InChIKeyYPRNEGZLVPUHKX-UHFFFAOYSA-N
XLogP3.80
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one with MolForge

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Related Compounds

7,8-dimethyl-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 14306787
3-[[1-[3-(4-bromophenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 19803929
7,8-dimethoxy-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1H-3-benzazepin-2-one
CID 124803702
3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 19804113
7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803616
3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 161233942
[1-(2-pyridin-3-ylethyl)piperidin-3-yl]methanol
CID 63262723
3-(3-pyrrolidin-1-ylpropyl)pyridine
CID 70096862
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529
7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918566
3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 13319937
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918223

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one?
The IUPAC name of 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one (CID 19804058) is 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one is COc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCCc3cccnc3)C1)C=C2.
What is the InChIKey of 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one?
The InChIKey is YPRNEGZLVPUHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-31-24-14-22-9-13-29(26(30)16-23(22)15-25(24)32-2)19-21-8-5-12-28(18-21)11-4-7-20-6-3-10-27-17-20/h3,6,9-10,13-15,17,21H,4-5,7-8,11-12,16,18-19H2,1-2H3.
What are the key properties of 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one?
7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one has a molecular weight of 435.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[[1-(3-pyridin-3-ylpropyl)piperidin-3-yl]methyl]-1H-3-benzazepin-2-one is sourced from PubChem (CID 19804058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).