2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one

C23H27FN2O — CID 25217067

IUPAC2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCCCC1
InChIInChI=1S/C23H27FN2O/c24-21-8-5-18(6-9-21)19-7-10-22-20(17-19)11-14-26(23(22)27)16-15-25-12-3-1-2-4-13-25/h5-10,17H,1-4,11-16H2
InChIKeyULDQVOFOHYQSEB-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.37
Rot. Bonds4

About 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one

2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 25217067) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID25217067
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCCCC1
InChIInChI=1S/C23H27FN2O/c24-21-8-5-18(6-9-21)19-7-10-22-20(17-19)11-14-26(23(22)27)16-15-25-12-3-1-2-4-13-25/h5-10,17H,1-4,11-16H2
InChIKeyULDQVOFOHYQSEB-UHFFFAOYSA-N
XLogP4.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one (CID 25217067) is 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3ccc(F)cc3)cc2CCN1CCN1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is ULDQVOFOHYQSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O/c24-21-8-5-18(6-9-21)19-7-10-22-20(17-19)11-14-26(23(22)27)16-15-25-12-3-1-2-4-13-25/h5-10,17H,1-4,11-16H2.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one?
2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 366.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-6-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).