3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide

C23H18BrN3O2 — CID 3450675

IUPAC3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
SMILESCc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(Br)c1
InChIInChI=1S/C23H18BrN3O2/c1-15-11-12-20(19(24)13-15)25-22(28)21-17-9-5-6-10-18(17)23(29)27(26-21)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,25,28)
InChIKeyDIWZSGMOYGHHPS-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.77
Rot. Bonds4

About 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3450675) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3450675
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
SMILESCc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(Br)c1
InChIInChI=1S/C23H18BrN3O2/c1-15-11-12-20(19(24)13-15)25-22(28)21-17-9-5-6-10-18(17)23(29)27(26-21)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,25,28)
InChIKeyDIWZSGMOYGHHPS-UHFFFAOYSA-N
XLogP4.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 27990833
3-benzyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 46434266
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 8885989
N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 2572654
3-benzyl-4-oxo-N-(2-propoxyphenyl)phthalazine-1-carboxamide
CID 8503400
3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2088516
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
N-(4-bromo-2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7924369
3-benzyl-N-(2-methoxydibenzofuran-3-yl)-4-oxophthalazine-1-carboxamide
CID 3948606
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
CID 34057526

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide (CID 3450675) is 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide is Cc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(Br)c1.
What is the InChIKey of 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is DIWZSGMOYGHHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c1-15-11-12-20(19(24)13-15)25-22(28)21-17-9-5-6-10-18(17)23(29)27(26-21)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,25,28).
What are the key properties of 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 448.32 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3450675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).