3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

C28H29FN4O3 — CID 3245164

IUPAC3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccn3)CC2)C1c1ccc(F)cc1
InChIInChI=1S/C28H29FN4O3/c1-36-19-18-33-26(20-9-11-21(29)12-10-20)25(22-6-2-3-7-23(22)27(33)34)28(35)32-16-14-31(15-17-32)24-8-4-5-13-30-24/h2-13,25-26H,14-19H2,1H3
InChIKeyIOKDZNOYDVMDRK-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.50
Rot. Bonds6

About 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 3245164) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID3245164
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccn3)CC2)C1c1ccc(F)cc1
InChIInChI=1S/C28H29FN4O3/c1-36-19-18-33-26(20-9-11-21(29)12-10-20)25(22-6-2-3-7-23(22)27(33)34)28(35)32-16-14-31(15-17-32)24-8-4-5-13-30-24/h2-13,25-26H,14-19H2,1H3
InChIKeyIOKDZNOYDVMDRK-UHFFFAOYSA-N
XLogP3.50
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 3245164) is 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccn3)CC2)C1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is IOKDZNOYDVMDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-36-19-18-33-26(20-9-11-21(29)12-10-20)25(22-6-2-3-7-23(22)27(33)34)28(35)32-16-14-31(15-17-32)24-8-4-5-13-30-24/h2-13,25-26H,14-19H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 488.56 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3245164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).