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

C25H30N2O3 — CID 11729202

IUPAC2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)cc1OCC
InChIInChI=1S/C25H30N2O3/c1-3-29-22-15-14-19(16-23(22)30-4-2)24-20-12-8-9-13-21(20)25(28)27(26-24)17-18-10-6-5-7-11-18/h5-7,10-11,14-16,20-21H,3-4,8-9,12-13,17H2,1-2H3
InChIKeyBGARLRUFQVBBEZ-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.04
Rot. Bonds7

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

2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 11729202) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID11729202
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)cc1OCC
InChIInChI=1S/C25H30N2O3/c1-3-29-22-15-14-19(16-23(22)30-4-2)24-20-12-8-9-13-21(20)25(28)27(26-24)17-18-10-6-5-7-11-18/h5-7,10-11,14-16,20-21H,3-4,8-9,12-13,17H2,1-2H3
InChIKeyBGARLRUFQVBBEZ-UHFFFAOYSA-N
XLogP5.04
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.04
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-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 11729202) is 2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is CCOc1ccc(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)cc1OCC.
What is the InChIKey of 2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is BGARLRUFQVBBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-3-29-22-15-14-19(16-23(22)30-4-2)24-20-12-8-9-13-21(20)25(28)27(26-24)17-18-10-6-5-7-11-18/h5-7,10-11,14-16,20-21H,3-4,8-9,12-13,17H2,1-2H3.
What are the key properties of 2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
2-benzyl-4-(3,4-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 406.53 g/mol, XLogP of 5.04, 7 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-diethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 11729202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).