7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

C24H33ClN2O3S — CID 67918566

IUPAC7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCc3ccsc3)C1)CC2.Cl
InChIInChI=1S/C24H32N2O3S.ClH/c1-28-22-12-20-6-10-26(24(27)14-21(20)13-23(22)29-2)16-19-4-3-8-25(15-19)9-5-18-7-11-30-17-18;/h7,11-13,17,19H,3-6,8-10,14-16H2,1-2H3;1H
InChIKeyRXDSDQISVDKYQJ-UHFFFAOYSA-N
MW465.06 g/mol
LogP4.07
Rot. Bonds7

About 7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride

7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (PubChem CID 67918566) has the molecular formula C24H33ClN2O3S and a molecular weight of 465.06 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.

Molecular Properties

Compound Name7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
PubChem CID67918566
Molecular FormulaC24H33ClN2O3S
Molecular Weight465.06 g/mol
Exact Mass464.19
IUPAC Name7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCc3ccsc3)C1)CC2.Cl
InChIInChI=1S/C24H32N2O3S.ClH/c1-28-22-12-20-6-10-26(24(27)14-21(20)13-23(22)29-2)16-19-4-3-8-25(15-19)9-5-18-7-11-30-17-18;/h7,11-13,17,19H,3-6,8-10,14-16H2,1-2H3;1H
InChIKeyRXDSDQISVDKYQJ-UHFFFAOYSA-N
XLogP4.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.06
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 161233942
7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918240
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-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803616
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803529
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918223
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
2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19804189
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
2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803695
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 56819347

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
The IUPAC name of 7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride (CID 67918566) is 7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride.
What is the SMILES notation for 7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
The canonical SMILES for 7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is COc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCc3ccsc3)C1)CC2.Cl.
What is the InChIKey of 7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
The InChIKey is RXDSDQISVDKYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S.ClH/c1-28-22-12-20-6-10-26(24(27)14-21(20)13-23(22)29-2)16-19-4-3-8-25(15-19)9-5-18-7-11-30-17-18;/h7,11-13,17,19H,3-6,8-10,14-16H2,1-2H3;1H.
What are the key properties of 7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride?
7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride has a molecular weight of 465.06 g/mol, XLogP of 4.07, 7 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-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride is sourced from PubChem (CID 67918566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).