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

C24H25BrN2O3 — CID 68923703

IUPAC2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3cccc(CBr)c3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C24H25BrN2O3/c1-29-21-11-10-18(13-22(21)30-2)23-19-8-3-4-9-20(19)24(28)27(26-23)15-17-7-5-6-16(12-17)14-25/h3-7,10-13,19-20H,8-9,14-15H2,1-2H3
InChIKeyNXEAQMAUJPIIDW-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.93
Rot. Bonds6

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

2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 68923703) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is 2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID68923703
Molecular FormulaC24H25BrN2O3
Molecular Weight469.38 g/mol
Exact Mass468.10
IUPAC Name2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3cccc(CBr)c3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C24H25BrN2O3/c1-29-21-11-10-18(13-22(21)30-2)23-19-8-3-4-9-20(19)24(28)27(26-23)15-17-7-5-6-16(12-17)14-25/h3-7,10-13,19-20H,8-9,14-15H2,1-2H3
InChIKeyNXEAQMAUJPIIDW-UHFFFAOYSA-N
XLogP4.93
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68918563
4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916492
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916488
(4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68921229
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916156
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid
CID 54057514
(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 86759808
(4aR,8aS)-2-(2,3-dihydro-1H-inden-2-yl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70002882
2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10895319
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(6-imidazol-1-ylhexyl)-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
CID 86755627
2-[4-(2-benzyltetrazol-5-yl)phenyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690894
2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 18690918

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 68923703) is 2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3cccc(CBr)c3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is NXEAQMAUJPIIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c1-29-21-11-10-18(13-22(21)30-2)23-19-8-3-4-9-20(19)24(28)27(26-23)15-17-7-5-6-16(12-17)14-25/h3-7,10-13,19-20H,8-9,14-15H2,1-2H3.
What are the key properties of 2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 469.38 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 68923703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).