2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide

C24H19N5O3 — CID 121049468

IUPAC2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
SMILESO=C(Cc1noc2ccccc12)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C24H19N5O3/c30-23(12-20-19-9-3-4-10-22(19)32-28-20)26-14-21-17-7-1-2-8-18(17)24(31)29(27-21)15-16-6-5-11-25-13-16/h1-11,13H,12,14-15H2,(H,26,30)
InChIKeyWTJZBVZFDZJVPV-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.84
Rot. Bonds6

About 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide

2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide (PubChem CID 121049468) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
PubChem CID121049468
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
SMILESO=C(Cc1noc2ccccc12)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C24H19N5O3/c30-23(12-20-19-9-3-4-10-22(19)32-28-20)26-14-21-17-7-1-2-8-18(17)24(31)29(27-21)15-16-6-5-11-25-13-16/h1-11,13H,12,14-15H2,(H,26,30)
InChIKeyWTJZBVZFDZJVPV-UHFFFAOYSA-N
XLogP2.84
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide with MolForge

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46612175
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]furan-2-carboxamide
CID 121049617
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
2-(1,2-benzoxazol-3-yl)-N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]acetamide
CID 121048484
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
3-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049522
3,4-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049525
5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
CID 121049488
2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049696
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide
CID 121049623
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide (CID 121049468) is 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide is O=C(Cc1noc2ccccc12)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide?
The InChIKey is WTJZBVZFDZJVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c30-23(12-20-19-9-3-4-10-22(19)32-28-20)26-14-21-17-7-1-2-8-18(17)24(31)29(27-21)15-16-6-5-11-25-13-16/h1-11,13H,12,14-15H2,(H,26,30).
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide?
2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide has a molecular weight of 425.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide is sourced from PubChem (CID 121049468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).