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

C25H29FN2O4 — CID 22422359

IUPAC4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCCCCC1)C(c1ccccc1F)N(C)C2=O
InChIInChI=1S/C25H29FN2O4/c1-27-23(16-10-6-7-11-19(16)26)22(25(30)28-12-8-4-5-9-13-28)17-14-20(31-2)21(32-3)15-18(17)24(27)29/h6-7,10-11,14-15,22-23H,4-5,8-9,12-13H2,1-3H3
InChIKeyJXHMJXULXZKQDB-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.16
Rot. Bonds4

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

4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 22422359) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID22422359
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCCCCC1)C(c1ccccc1F)N(C)C2=O
InChIInChI=1S/C25H29FN2O4/c1-27-23(16-10-6-7-11-19(16)26)22(25(30)28-12-8-4-5-9-13-28)17-14-20(31-2)21(32-3)15-18(17)24(27)29/h6-7,10-11,14-15,22-23H,4-5,8-9,12-13H2,1-3H3
InChIKeyJXHMJXULXZKQDB-UHFFFAOYSA-N
XLogP4.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,4R)-4-(4-ethylpiperazine-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 92654173
3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 15993838
(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92854040
(3S,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 92854038
4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422331
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3242179
(3R,4S)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654177
(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654140
1-[3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 4159047
(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 98183949
6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 4220985
(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92653902

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one (CID 22422359) is 4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(C(=O)N1CCCCCC1)C(c1ccccc1F)N(C)C2=O.
What is the InChIKey of 4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is JXHMJXULXZKQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-27-23(16-10-6-7-11-19(16)26)22(25(30)28-12-8-4-5-9-13-28)17-14-20(31-2)21(32-3)15-18(17)24(27)29/h6-7,10-11,14-15,22-23H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one?
4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 440.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 22422359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).