1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one

C22H24N2O — CID 123977642

IUPAC1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one
SMILESCC1CCCCN(c2ccc(C3=NCC(=O)c4ccccc43)cc2)C1
InChIInChI=1S/C22H24N2O/c1-16-6-4-5-13-24(15-16)18-11-9-17(10-12-18)22-20-8-3-2-7-19(20)21(25)14-23-22/h2-3,7-12,16H,4-6,13-15H2,1H3
InChIKeyQBWJXYUCLVWOHK-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.35
Rot. Bonds2

About 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one

1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one (PubChem CID 123977642) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one
PubChem CID123977642
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one
SMILESCC1CCCCN(c2ccc(C3=NCC(=O)c4ccccc43)cc2)C1
InChIInChI=1S/C22H24N2O/c1-16-6-4-5-13-24(15-16)18-11-9-17(10-12-18)22-20-8-3-2-7-19(20)21(25)14-23-22/h2-3,7-12,16H,4-6,13-15H2,1H3
InChIKeyQBWJXYUCLVWOHK-UHFFFAOYSA-N
XLogP4.35
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one?
The IUPAC name of 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one (CID 123977642) is 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one is CC1CCCCN(c2ccc(C3=NCC(=O)c4ccccc43)cc2)C1.
What is the InChIKey of 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one?
The InChIKey is QBWJXYUCLVWOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-16-6-4-5-13-24(15-16)18-11-9-17(10-12-18)22-20-8-3-2-7-19(20)21(25)14-23-22/h2-3,7-12,16H,4-6,13-15H2,1H3.
What are the key properties of 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one?
1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one has a molecular weight of 332.45 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylazepan-1-yl)phenyl]-3H-isoquinolin-4-one is sourced from PubChem (CID 123977642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).