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

C28H28FN3O3 — CID 3242693

IUPAC4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C28H28FN3O3/c1-30-26(19-11-13-20(35-2)14-12-19)25(21-7-3-4-8-22(21)27(30)33)28(34)32-17-15-31(16-18-32)24-10-6-5-9-23(24)29/h3-14,25-26H,15-18H2,1-2H3
InChIKeyPYHSCULUGPLSBB-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.09
Rot. Bonds4

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

4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 3242693) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID3242693
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C28H28FN3O3/c1-30-26(19-11-13-20(35-2)14-12-19)25(21-7-3-4-8-22(21)27(30)33)28(34)32-17-15-31(16-18-32)24-10-6-5-9-23(24)29/h3-14,25-26H,15-18H2,1-2H3
InChIKeyPYHSCULUGPLSBB-UHFFFAOYSA-N
XLogP4.09
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one (CID 3242693) is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one is COc1ccc(C2C(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is PYHSCULUGPLSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-30-26(19-11-13-20(35-2)14-12-19)25(21-7-3-4-8-22(21)27(30)33)28(34)32-17-15-31(16-18-32)24-10-6-5-9-23(24)29/h3-14,25-26H,15-18H2,1-2H3.
What are the key properties of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one?
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 473.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3242693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).