7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

C29H41ClN2O4 — CID 67918223

IUPAC7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCCN(CCCOc3cccc(C)c3)C1)CC2.Cl
InChIInChI=1S/C29H40N2O4.ClH/c1-22-8-6-10-26(16-22)35-15-7-13-30-12-5-4-9-23(20-30)21-31-14-11-24-17-27(33-2)28(34-3)18-25(24)19-29(31)32;/h6,8,10,16-18,23H,4-5,7,9,11-15,19-21H2,1-3H3;1H
InChIKeyZUIWYWPIQKXTHJ-UHFFFAOYSA-N
MW517.11 g/mol
LogP4.93
Rot. Bonds9

About 7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (PubChem CID 67918223) has the molecular formula C29H41ClN2O4 and a molecular weight of 517.11 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.

Molecular Properties

Compound Name7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
PubChem CID67918223
Molecular FormulaC29H41ClN2O4
Molecular Weight517.11 g/mol
Exact Mass516.28
IUPAC Name7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCCN(CCCOc3cccc(C)c3)C1)CC2.Cl
InChIInChI=1S/C29H40N2O4.ClH/c1-22-8-6-10-26(16-22)35-15-7-13-30-12-5-4-9-23(20-30)21-31-14-11-24-17-27(33-2)28(34-3)18-25(24)19-29(31)32;/h6,8,10,16-18,23H,4-5,7,9,11-15,19-21H2,1-3H3;1H
InChIKeyZUIWYWPIQKXTHJ-UHFFFAOYSA-N
XLogP4.93
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.11
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[3-(4-bromophenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 19803929
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529
3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate
CID 67918128
3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 161233942
6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 139721998
7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 54079753
7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918566
7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803616
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 139722056
7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918240
7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 67918074
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
The IUPAC name of 7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (CID 67918223) is 7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.
What is the SMILES notation for 7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
The canonical SMILES for 7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is COc1cc2c(cc1OC)CC(=O)N(CC1CCCCN(CCCOc3cccc(C)c3)C1)CC2.Cl.
What is the InChIKey of 7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
The InChIKey is ZUIWYWPIQKXTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4.ClH/c1-22-8-6-10-26(16-22)35-15-7-13-30-12-5-4-9-23(20-30)21-31-14-11-24-17-27(33-2)28(34-3)18-25(24)19-29(31)32;/h6,8,10,16-18,23H,4-5,7,9,11-15,19-21H2,1-3H3;1H.
What are the key properties of 7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride has a molecular weight of 517.11 g/mol, XLogP of 4.93, 9 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-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is sourced from PubChem (CID 67918223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).