3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione

C17H21N3O3 — CID 51145503

IUPAC3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCCCCC1
InChIInChI=1S/C17H21N3O3/c21-15(19-10-6-2-1-3-7-11-19)12-20-17(23)14-9-5-4-8-13(14)16(22)18-20/h4-5,8-9H,1-3,6-7,10-12H2,(H,18,22)
InChIKeyBPHNRNLIKWFDMS-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.48
Rot. Bonds2

About 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione

3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 51145503) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID51145503
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCCCCC1
InChIInChI=1S/C17H21N3O3/c21-15(19-10-6-2-1-3-7-11-19)12-20-17(23)14-9-5-4-8-13(14)16(22)18-20/h4-5,8-9H,1-3,6-7,10-12H2,(H,18,22)
InChIKeyBPHNRNLIKWFDMS-UHFFFAOYSA-N
XLogP1.48
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-phthalazine-1,4-dione
CID 16614267
3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 27745227
N-(cyclopropylmethyl)-1-[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 55868809
3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 9338760
3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 26680979
3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 2108382
3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 25102422
3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 39259082
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 24981246
3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51338957
3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51269992
2-(2-oxo-2-piperidin-1-ylethyl)-1H-pyridazine-3,6-dione
CID 60634761

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 51145503) is 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCCCCC1.
What is the InChIKey of 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is BPHNRNLIKWFDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-15(19-10-6-2-1-3-7-11-19)12-20-17(23)14-9-5-4-8-13(14)16(22)18-20/h4-5,8-9H,1-3,6-7,10-12H2,(H,18,22).
What are the key properties of 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 315.37 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 51145503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).