4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one

C22H22F2N4O3 — CID 171630933

IUPAC4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(c3cc(F)c(F)cc3OC)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H22F2N4O3/c1-3-28-21(29)15-7-5-4-6-14(15)20(25-28)22(30)27-10-8-26(9-11-27)18-12-16(23)17(24)13-19(18)31-2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyKLCDGPPPTPPJDV-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.67
Rot. Bonds4

About 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one

4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one (PubChem CID 171630933) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
PubChem CID171630933
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(c3cc(F)c(F)cc3OC)CC2)c2ccccc2c1=O
InChIInChI=1S/C22H22F2N4O3/c1-3-28-21(29)15-7-5-4-6-14(15)20(25-28)22(30)27-10-8-26(9-11-27)18-12-16(23)17(24)13-19(18)31-2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyKLCDGPPPTPPJDV-UHFFFAOYSA-N
XLogP2.67
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 26912236
ethane;2-ethyl-4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171631020
2-ethyl-4-[4-(5-isocyano-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 172510491
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 49071749
2-ethyl-4-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]pyrido[3,4-d]pyridazin-1-one
CID 171630560
6-[4-(3-ethyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]-5-fluoro-N-methylpyridine-3-carbonitrilium
CID 171631034
2-(2,4-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 22333973
4-[4-[(1E,3E)-1,4-diamino-3-methoxybuta-1,3-dienyl]piperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 171630530
2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 7921160
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one?
The IUPAC name of 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one (CID 171630933) is 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one.
What is the SMILES notation for 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one?
The canonical SMILES for 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one is CCn1nc(C(=O)N2CCN(c3cc(F)c(F)cc3OC)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one?
The InChIKey is KLCDGPPPTPPJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-3-28-21(29)15-7-5-4-6-14(15)20(25-28)22(30)27-10-8-26(9-11-27)18-12-16(23)17(24)13-19(18)31-2/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one?
4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one has a molecular weight of 428.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,5-difluoro-2-methoxyphenyl)piperazine-1-carbonyl]-2-ethylphthalazin-1-one is sourced from PubChem (CID 171630933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).