2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C23H26N2O3 — CID 11100924

IUPAC2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C23H26N2O3/c1-27-20-13-12-17(14-21(20)28-2)22-18-10-6-7-11-19(18)23(26)25(24-22)15-16-8-4-3-5-9-16/h3-5,8-9,12-14,18-19H,6-7,10-11,15H2,1-2H3
InChIKeySPNSPIATZGICGL-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.26
Rot. Bonds5

About 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 11100924) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID11100924
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C23H26N2O3/c1-27-20-13-12-17(14-21(20)28-2)22-18-10-6-7-11-19(18)23(26)25(24-22)15-16-8-4-3-5-9-16/h3-5,8-9,12-14,18-19H,6-7,10-11,15H2,1-2H3
InChIKeySPNSPIATZGICGL-UHFFFAOYSA-N
XLogP4.26
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 11100924) is 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is SPNSPIATZGICGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-27-20-13-12-17(14-21(20)28-2)22-18-10-6-7-11-19(18)23(26)25(24-22)15-16-8-4-3-5-9-16/h3-5,8-9,12-14,18-19H,6-7,10-11,15H2,1-2H3.
What are the key properties of 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 378.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 11100924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).