4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one

C16H20N4O2 — CID 168994485

IUPAC4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCNCC1
InChIInChI=1S/C16H20N4O2/c21-15(20-10-8-17-9-11-20)7-3-6-14-12-4-1-2-5-13(12)16(22)19-18-14/h1-2,4-5,17H,3,6-11H2,(H,19,22)
InChIKeyLVBXHDIQQDVOER-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.68
Rot. Bonds4

About 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one

4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one (PubChem CID 168994485) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one
PubChem CID168994485
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCNCC1
InChIInChI=1S/C16H20N4O2/c21-15(20-10-8-17-9-11-20)7-3-6-14-12-4-1-2-5-13(12)16(22)19-18-14/h1-2,4-5,17H,3,6-11H2,(H,19,22)
InChIKeyLVBXHDIQQDVOER-UHFFFAOYSA-N
XLogP0.68
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
CID 168994441
4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one
CID 168994564
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132256
4-(2-chlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83924216
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668
2-(2H-indazol-3-yl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402326
4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one
CID 168994537
4-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3H-phthalazine-1-carboxamide
CID 46598237
4-(hydroxymethyl)-2H-phthalazin-1-one
CID 12649892
4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2H-phthalazin-1-one
CID 10237099

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one (CID 168994485) is 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one is O=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCNCC1.
What is the InChIKey of 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one?
The InChIKey is LVBXHDIQQDVOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-15(20-10-8-17-9-11-20)7-3-6-14-12-4-1-2-5-13(12)16(22)19-18-14/h1-2,4-5,17H,3,6-11H2,(H,19,22).
What are the key properties of 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one?
4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one has a molecular weight of 300.36 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one is sourced from PubChem (CID 168994485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).