2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one

C27H25FN4O4 — CID 3240907

IUPAC2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C27H25FN4O4/c1-35-20-11-12-23(24(17-20)36-2)32-26(33)22-6-4-3-5-21(22)25(29-32)27(34)31-15-13-30(14-16-31)19-9-7-18(28)8-10-19/h3-12,17H,13-16H2,1-2H3
InChIKeyIWPXAEQBCCKSQK-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.50
Rot. Bonds5

About 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one

2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 3240907) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one
PubChem CID3240907
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C27H25FN4O4/c1-35-20-11-12-23(24(17-20)36-2)32-26(33)22-6-4-3-5-21(22)25(29-32)27(34)31-15-13-30(14-16-31)19-9-7-18(28)8-10-19/h3-12,17H,13-16H2,1-2H3
InChIKeyIWPXAEQBCCKSQK-UHFFFAOYSA-N
XLogP3.50
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one (CID 3240907) is 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one is COc1ccc(-n2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is IWPXAEQBCCKSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-35-20-11-12-23(24(17-20)36-2)32-26(33)22-6-4-3-5-21(22)25(29-32)27(34)31-15-13-30(14-16-31)19-9-7-18(28)8-10-19/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 488.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 3240907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).