4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C28H30FN3O2S — CID 22549253

IUPAC4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C1c1cccs1
InChIInChI=1S/C28H30FN3O2S/c1-19(2)18-32-26(24-8-5-17-35-24)25(22-6-3-4-7-23(22)27(32)33)28(34)31-15-13-30(14-16-31)21-11-9-20(29)10-12-21/h3-12,17,19,25-26H,13-16,18H2,1-2H3
InChIKeyJJUBYNYMJPUUEZ-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.17
Rot. Bonds5

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

4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 22549253) has the molecular formula C28H30FN3O2S and a molecular weight of 491.63 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID22549253
Molecular FormulaC28H30FN3O2S
Molecular Weight491.63 g/mol
Exact Mass491.20
IUPAC Name4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C1c1cccs1
InChIInChI=1S/C28H30FN3O2S/c1-19(2)18-32-26(24-8-5-17-35-24)25(22-6-3-4-7-23(22)27(32)33)28(34)31-15-13-30(14-16-31)21-11-9-20(29)10-12-21/h3-12,17,19,25-26H,13-16,18H2,1-2H3
InChIKeyJJUBYNYMJPUUEZ-UHFFFAOYSA-N
XLogP5.17
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 22549253) is 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is CC(C)CN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C1c1cccs1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is JJUBYNYMJPUUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2S/c1-19(2)18-32-26(24-8-5-17-35-24)25(22-6-3-4-7-23(22)27(32)33)28(34)31-15-13-30(14-16-31)21-11-9-20(29)10-12-21/h3-12,17,19,25-26H,13-16,18H2,1-2H3.
What are the key properties of 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 491.63 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 22549253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).