2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one

C21H22FN5O2 — CID 171630545

IUPAC2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(c3cncc(C)c3)CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C21H22FN5O2/c1-3-27-20(28)17-5-4-15(22)11-18(17)19(24-27)21(29)26-8-6-25(7-9-26)16-10-14(2)12-23-13-16/h4-5,10-13H,3,6-9H2,1-2H3
InChIKeyYFRZHPBQXOGCHU-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.22
Rot. Bonds3

About 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one

2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 171630545) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
PubChem CID171630545
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(c3cncc(C)c3)CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C21H22FN5O2/c1-3-27-20(28)17-5-4-15(22)11-18(17)19(24-27)21(29)26-8-6-25(7-9-26)16-10-14(2)12-23-13-16/h4-5,10-13H,3,6-9H2,1-2H3
InChIKeyYFRZHPBQXOGCHU-UHFFFAOYSA-N
XLogP2.22
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one (CID 171630545) is 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one is CCn1nc(C(=O)N2CCN(c3cncc(C)c3)CC2)c2cc(F)ccc2c1=O.
What is the InChIKey of 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is YFRZHPBQXOGCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-3-27-20(28)17-5-4-15(22)11-18(17)19(24-27)21(29)26-8-6-25(7-9-26)16-10-14(2)12-23-13-16/h4-5,10-13H,3,6-9H2,1-2H3.
What are the key properties of 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 395.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-fluoro-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 171630545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).