4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one

C23H23FN4O3 — CID 78848532

IUPAC4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H23FN4O3/c1-15(2)28-22(30)19-6-4-3-5-18(19)20(25-28)23(31)27-13-11-26(12-14-27)21(29)16-7-9-17(24)10-8-16/h3-10,15H,11-14H2,1-2H3
InChIKeyADEQNSJYVPCRQK-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.71
Rot. Bonds3

About 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one

4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (PubChem CID 78848532) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
PubChem CID78848532
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H23FN4O3/c1-15(2)28-22(30)19-6-4-3-5-18(19)20(25-28)23(31)27-13-11-26(12-14-27)21(29)16-7-9-17(24)10-8-16/h3-10,15H,11-14H2,1-2H3
InChIKeyADEQNSJYVPCRQK-UHFFFAOYSA-N
XLogP2.71
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 87029858
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51545065
1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 55447504
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
4-(3,5-dimethylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 119564265
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
CID 2551523
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
CID 51262953
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (CID 78848532) is 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one is CC(C)n1nc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The InChIKey is ADEQNSJYVPCRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-15(2)28-22(30)19-6-4-3-5-18(19)20(25-28)23(31)27-13-11-26(12-14-27)21(29)16-7-9-17(24)10-8-16/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one has a molecular weight of 422.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 78848532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).