4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one

C14H13N3O3 — CID 71564575

IUPAC4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
SMILESO=C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C14H13N3O3/c18-9-5-7-17(8-6-9)14(20)12-10-3-1-2-4-11(10)13(19)16-15-12/h1-4H,5-8H2,(H,16,19)
InChIKeyYQZWSQIVTSVKTC-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.73
Rot. Bonds1

About 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one

4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one (PubChem CID 71564575) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
PubChem CID71564575
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
SMILESO=C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C14H13N3O3/c18-9-5-7-17(8-6-9)14(20)12-10-3-1-2-4-11(10)13(19)16-15-12/h1-4H,5-8H2,(H,16,19)
InChIKeyYQZWSQIVTSVKTC-UHFFFAOYSA-N
XLogP0.73
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
4-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2H-phthalazin-1-one
CID 71943929
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 4826323
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2118213
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
4-(3-pyrazol-1-ylazetidine-1-carbonyl)-2H-phthalazin-1-one
CID 126900137
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2557287
4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 18138912
4-(2-phenyl-5,7-dihydro-4H-furo[2,3-c]pyridine-6-carbonyl)-2H-phthalazin-1-one
CID 124609450
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 38417984

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one (CID 71564575) is 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one is O=C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one?
The InChIKey is YQZWSQIVTSVKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-9-5-7-17(8-6-9)14(20)12-10-3-1-2-4-11(10)13(19)16-15-12/h1-4H,5-8H2,(H,16,19).
What are the key properties of 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one?
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one has a molecular weight of 271.28 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one is sourced from PubChem (CID 71564575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).