N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide

C20H15BrN4O4 — CID 3891002

IUPACN'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)oc2ccc(Br)cc12
InChIInChI=1S/C20H15BrN4O4/c1-10-14-9-11(21)7-8-15(14)29-17(10)19(27)23-22-18(26)16-12-5-3-4-6-13(12)20(28)25(2)24-16/h3-9H,1-2H3,(H,22,26)(H,23,27)
InChIKeyGJGPDSHGWCZJTN-UHFFFAOYSA-N
MW455.27 g/mol
LogP2.83
Rot. Bonds2

About N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide

N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 3891002) has the molecular formula C20H15BrN4O4 and a molecular weight of 455.27 g/mol. Its IUPAC name is N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
PubChem CID3891002
Molecular FormulaC20H15BrN4O4
Molecular Weight455.27 g/mol
Exact Mass454.03
IUPAC NameN'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)oc2ccc(Br)cc12
InChIInChI=1S/C20H15BrN4O4/c1-10-14-9-11(21)7-8-15(14)29-17(10)19(27)23-22-18(26)16-12-5-3-4-6-13(12)20(28)25(2)24-16/h3-9H,1-2H3,(H,22,26)(H,23,27)
InChIKeyGJGPDSHGWCZJTN-UHFFFAOYSA-N
XLogP2.83
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-N'-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 25494783
N'-(1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 2674870
N-(3-bromophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 3525242
5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide
CID 25490154
5-bromo-3-methyl-N-(1-methylpyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 17420094
1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-6-oxopyridazine-3-carbohydrazide
CID 51166600
5-bromo-3-methyl-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 17461489
N-(3,5-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2710143
3-methyl-4-oxo-N'-(1H-pyrazole-5-carbonyl)phthalazine-1-carbohydrazide
CID 60520729
3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
5-bromo-N'-(3-methyl-1-benzofuran-2-carbonyl)pyridine-3-carbohydrazide
CID 17418605
3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 26873192

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide (CID 3891002) is N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide is Cc1c(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)oc2ccc(Br)cc12.
What is the InChIKey of N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is GJGPDSHGWCZJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O4/c1-10-14-9-11(21)7-8-15(14)29-17(10)19(27)23-22-18(26)16-12-5-3-4-6-13(12)20(28)25(2)24-16/h3-9H,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide?
N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 455.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 3891002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).