1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one

C19H27N3O4 — CID 166245005

IUPAC1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one
SMILESCOc1cc2c(cc1OC)CN(CC(=O)N1CCC(=O)N(C)CC1)CC2
InChIInChI=1S/C19H27N3O4/c1-20-8-9-22(7-5-18(20)23)19(24)13-21-6-4-14-10-16(25-2)17(26-3)11-15(14)12-21/h10-11H,4-9,12-13H2,1-3H3
InChIKeyPDPFGLQEWWHXLN-UHFFFAOYSA-N
MW361.44 g/mol
LogP0.75
Rot. Bonds4

About 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one

1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one (PubChem CID 166245005) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one
PubChem CID166245005
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one
SMILESCOc1cc2c(cc1OC)CN(CC(=O)N1CCC(=O)N(C)CC1)CC2
InChIInChI=1S/C19H27N3O4/c1-20-8-9-22(7-5-18(20)23)19(24)13-21-6-4-14-10-16(25-2)17(26-3)11-15(14)12-21/h10-11H,4-9,12-13H2,1-3H3
InChIKeyPDPFGLQEWWHXLN-UHFFFAOYSA-N
XLogP0.75
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8786562
1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51226432
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 30986236
2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 75488987
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 45104052
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 75488986
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 110686739

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one (CID 166245005) is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one is COc1cc2c(cc1OC)CN(CC(=O)N1CCC(=O)N(C)CC1)CC2.
What is the InChIKey of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one?
The InChIKey is PDPFGLQEWWHXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-20-8-9-22(7-5-18(20)23)19(24)13-21-6-4-14-10-16(25-2)17(26-3)11-15(14)12-21/h10-11H,4-9,12-13H2,1-3H3.
What are the key properties of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one?
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one has a molecular weight of 361.44 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 166245005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).