6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one

C17H13N3O3 — CID 1472754

IUPAC6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2ccc3c(c2)NC(=O)CO3)c2ccccc2c1=O
InChIInChI=1S/C17H13N3O3/c1-20-17(22)12-5-3-2-4-11(12)16(19-20)10-6-7-14-13(8-10)18-15(21)9-23-14/h2-8H,9H2,1H3,(H,18,21)
InChIKeyANEZWJXFLJJOCZ-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.93
Rot. Bonds1

About 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one

6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 1472754) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
PubChem CID1472754
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2ccc3c(c2)NC(=O)CO3)c2ccccc2c1=O
InChIInChI=1S/C17H13N3O3/c1-20-17(22)12-5-3-2-4-11(12)16(19-20)10-6-7-14-13(8-10)18-15(21)9-23-14/h2-8H,9H2,1H3,(H,18,21)
InChIKeyANEZWJXFLJJOCZ-UHFFFAOYSA-N
XLogP1.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one (CID 1472754) is 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one is Cn1nc(-c2ccc3c(c2)NC(=O)CO3)c2ccccc2c1=O.
What is the InChIKey of 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is ANEZWJXFLJJOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-20-17(22)12-5-3-2-4-11(12)16(19-20)10-6-7-14-13(8-10)18-15(21)9-23-14/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 307.31 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 1472754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).