2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C23H30N2O3 — CID 10068486

IUPAC2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C23H30N2O3/c1-27-20-14-13-16(15-21(20)28-2)22-18-11-7-8-12-19(18)23(26)25(24-22)17-9-5-3-4-6-10-17/h7-8,13-15,17-19H,3-6,9-12H2,1-2H3
InChIKeyPSEOWXHNKGQICS-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.56
Rot. Bonds4

About 2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 10068486) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID10068486
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C23H30N2O3/c1-27-20-14-13-16(15-21(20)28-2)22-18-11-7-8-12-19(18)23(26)25(24-22)17-9-5-3-4-6-10-17/h7-8,13-15,17-19H,3-6,9-12H2,1-2H3
InChIKeyPSEOWXHNKGQICS-UHFFFAOYSA-N
XLogP4.56
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 10068486) is 2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is PSEOWXHNKGQICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-27-20-14-13-16(15-21(20)28-2)22-18-11-7-8-12-19(18)23(26)25(24-22)17-9-5-3-4-6-10-17/h7-8,13-15,17-19H,3-6,9-12H2,1-2H3.
What are the key properties of 2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 382.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 10068486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).