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

C27H25FN4O3 — CID 3443208

IUPAC2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H25FN4O3/c1-2-35-20-13-11-19(12-14-20)32-26(33)22-8-4-3-7-21(22)25(29-32)27(34)31-17-15-30(16-18-31)24-10-6-5-9-23(24)28/h3-14H,2,15-18H2,1H3
InChIKeyZKPYJCVDUOEDKJ-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.89
Rot. Bonds5

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

2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 3443208) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one
PubChem CID3443208
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H25FN4O3/c1-2-35-20-13-11-19(12-14-20)32-26(33)22-8-4-3-7-21(22)25(29-32)27(34)31-17-15-30(16-18-31)24-10-6-5-9-23(24)28/h3-14H,2,15-18H2,1H3
InChIKeyZKPYJCVDUOEDKJ-UHFFFAOYSA-N
XLogP3.89
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one (CID 3443208) is 2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one is CCOc1ccc(-n2nc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is ZKPYJCVDUOEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-2-35-20-13-11-19(12-14-20)32-26(33)22-8-4-3-7-21(22)25(29-32)27(34)31-17-15-30(16-18-31)24-10-6-5-9-23(24)28/h3-14H,2,15-18H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one?
2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 472.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 3443208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).