4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C23H28N2O4S — CID 22422331

IUPAC4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCCCCC1)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C23H28N2O4S/c1-24-21(19-9-8-12-30-19)20(23(27)25-10-6-4-5-7-11-25)15-13-17(28-2)18(29-3)14-16(15)22(24)26/h8-9,12-14,20-21H,4-7,10-11H2,1-3H3
InChIKeyNTAZBARZJHNEHL-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.08
Rot. Bonds4

About 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 22422331) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID22422331
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCCCCC1)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C23H28N2O4S/c1-24-21(19-9-8-12-30-19)20(23(27)25-10-6-4-5-7-11-25)15-13-17(28-2)18(29-3)14-16(15)22(24)26/h8-9,12-14,20-21H,4-7,10-11H2,1-3H3
InChIKeyNTAZBARZJHNEHL-UHFFFAOYSA-N
XLogP4.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422332
6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 126460219
4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 22422359
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3242179
(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654105
6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422336
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92653902
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 4220985
N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15993840
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422329
1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 4159047
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92653913

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 22422331) is 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(C(=O)N1CCCCCC1)C(c1cccs1)N(C)C2=O.
What is the InChIKey of 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is NTAZBARZJHNEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-24-21(19-9-8-12-30-19)20(23(27)25-10-6-4-5-7-11-25)15-13-17(28-2)18(29-3)14-16(15)22(24)26/h8-9,12-14,20-21H,4-7,10-11H2,1-3H3.
What are the key properties of 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 428.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 22422331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).