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

C21H27BrN2O3 — CID 22337167

IUPAC2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
InChIKeyBKWWNLJWEVOUOL-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.40
Rot. Bonds8

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

2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 22337167) has the molecular formula C21H27BrN2O3 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID22337167
Molecular FormulaC21H27BrN2O3
Molecular Weight435.36 g/mol
Exact Mass434.12
IUPAC Name2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
InChIKeyBKWWNLJWEVOUOL-UHFFFAOYSA-N
XLogP4.40
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 22337167) is 2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is BKWWNLJWEVOUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3.
What are the key properties of 2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 435.36 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 22337167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).