4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one

C21H22FN3O2 — CID 15993822

IUPAC4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CC(C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2C1=O
InChIInChI=1S/C21H22FN3O2/c1-23-14-17(15-6-2-3-7-16(15)20(23)26)21(27)25-12-10-24(11-13-25)19-9-5-4-8-18(19)22/h2-9,17H,10-14H2,1H3
InChIKeyUBTLTRFXCDDHAS-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.34
Rot. Bonds2

About 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one

4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 15993822) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID15993822
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CC(C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2C1=O
InChIInChI=1S/C21H22FN3O2/c1-23-14-17(15-6-2-3-7-16(15)20(23)26)21(27)25-12-10-24(11-13-25)19-9-5-4-8-18(19)22/h2-9,17H,10-14H2,1H3
InChIKeyUBTLTRFXCDDHAS-UHFFFAOYSA-N
XLogP2.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 15993822) is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CC(C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2C1=O.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is UBTLTRFXCDDHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-23-14-17(15-6-2-3-7-16(15)20(23)26)21(27)25-12-10-24(11-13-25)19-9-5-4-8-18(19)22/h2-9,17H,10-14H2,1H3.
What are the key properties of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 367.42 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 15993822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).