2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C23H24BrN3O3 — CID 68918563

IUPAC2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3cccc(CBr)n3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C23H24BrN3O3/c1-29-20-11-10-15(12-21(20)30-2)22-18-8-3-4-9-19(18)23(28)27(26-22)14-17-7-5-6-16(13-24)25-17/h3-7,10-12,18-19H,8-9,13-14H2,1-2H3
InChIKeyCZZJHHDALSSPCX-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.32
Rot. Bonds6

About 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 68918563) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID68918563
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3cccc(CBr)n3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C23H24BrN3O3/c1-29-20-11-10-15(12-21(20)30-2)22-18-8-3-4-9-19(18)23(28)27(26-22)14-17-7-5-6-16(13-24)25-17/h3-7,10-12,18-19H,8-9,13-14H2,1-2H3
InChIKeyCZZJHHDALSSPCX-UHFFFAOYSA-N
XLogP4.32
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 68918563) is 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3cccc(CBr)n3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is CZZJHHDALSSPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-29-20-11-10-15(12-21(20)30-2)22-18-8-3-4-9-19(18)23(28)27(26-22)14-17-7-5-6-16(13-24)25-17/h3-7,10-12,18-19H,8-9,13-14H2,1-2H3.
What are the key properties of 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 470.37 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 68918563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).