3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide

C24H18N4O3 — CID 30873907

IUPAC3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
SMILESN#CCOc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H18N4O3/c25-14-15-31-19-12-10-18(11-13-19)26-23(29)22-20-8-4-5-9-21(20)24(30)28(27-22)16-17-6-2-1-3-7-17/h1-13H,15-16H2,(H,26,29)
InChIKeyFWWQVMWOWDLJPG-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.60
Rot. Bonds6

About 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide (PubChem CID 30873907) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
PubChem CID30873907
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
SMILESN#CCOc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C24H18N4O3/c25-14-15-31-19-12-10-18(11-13-19)26-23(29)22-20-8-4-5-9-21(20)24(30)28(27-22)16-17-6-2-1-3-7-17/h1-13H,15-16H2,(H,26,29)
InChIKeyFWWQVMWOWDLJPG-UHFFFAOYSA-N
XLogP3.60
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 55375447
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide
CID 31867870
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
CID 56559107

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide (CID 30873907) is 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide is N#CCOc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is FWWQVMWOWDLJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c25-14-15-31-19-12-10-18(11-13-19)26-23(29)22-20-8-4-5-9-21(20)24(30)28(27-22)16-17-6-2-1-3-7-17/h1-13H,15-16H2,(H,26,29).
What are the key properties of 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 30873907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).