3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide

C24H18N4O3 — CID 26683215

IUPAC3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide
SMILESCc1nc2cc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)ccc2o1
InChIInChI=1S/C24H18N4O3/c1-15-25-20-13-17(11-12-21(20)31-15)26-23(29)22-18-9-5-6-10-19(18)24(30)28(27-22)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,29)
InChIKeyQXYYFBBGIYTAOW-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.15
Rot. Bonds4

About 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide (PubChem CID 26683215) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide
PubChem CID26683215
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide
SMILESCc1nc2cc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)ccc2o1
InChIInChI=1S/C24H18N4O3/c1-15-25-20-13-17(11-12-21(20)31-15)26-23(29)22-18-9-5-6-10-19(18)24(30)28(27-22)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,29)
InChIKeyQXYYFBBGIYTAOW-UHFFFAOYSA-N
XLogP4.15
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 51187330
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-2-phenyltriazole-4-carboxamide
CID 9490444
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
1-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 24622636
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 55375447
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 55948467
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
3-benzyl-N'-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 25494783

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide (CID 26683215) is 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide is Cc1nc2cc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)ccc2o1.
What is the InChIKey of 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide?
The InChIKey is QXYYFBBGIYTAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-15-25-20-13-17(11-12-21(20)31-15)26-23(29)22-18-9-5-6-10-19(18)24(30)28(27-22)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,29).
What are the key properties of 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 26683215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).