2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one

C15H22N2O — CID 152717249

IUPAC2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1C2CC=CCC2C=NN1C1CCCCCC1
InChIInChI=1S/C15H22N2O/c18-15-14-10-6-5-7-12(14)11-16-17(15)13-8-3-1-2-4-9-13/h5-6,11-14H,1-4,7-10H2
InChIKeyZUWCFNABOPGMKF-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.12
Rot. Bonds1

About 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one

2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 152717249) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID152717249
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESO=C1C2CC=CCC2C=NN1C1CCCCCC1
InChIInChI=1S/C15H22N2O/c18-15-14-10-6-5-7-12(14)11-16-17(15)13-8-3-1-2-4-9-13/h5-6,11-14H,1-4,7-10H2
InChIKeyZUWCFNABOPGMKF-UHFFFAOYSA-N
XLogP3.12
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 152717249) is 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one is O=C1C2CC=CCC2C=NN1C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is ZUWCFNABOPGMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c18-15-14-10-6-5-7-12(14)11-16-17(15)13-8-3-1-2-4-9-13/h5-6,11-14H,1-4,7-10H2.
What are the key properties of 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 152717249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).