6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one

C22H15N3O3 — CID 1472682

IUPAC6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)cc2N1
InChIInChI=1S/C22H15N3O3/c26-20-13-28-19-11-10-14(12-18(19)23-20)21-16-8-4-5-9-17(16)22(27)25(24-21)15-6-2-1-3-7-15/h1-12H,13H2,(H,23,26)
InChIKeySFJJHHSOHZKOCL-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.38
Rot. Bonds2

About 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one

6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 1472682) has the molecular formula C22H15N3O3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one
PubChem CID1472682
Molecular FormulaC22H15N3O3
Molecular Weight369.38 g/mol
Exact Mass369.11
IUPAC Name6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)cc2N1
InChIInChI=1S/C22H15N3O3/c26-20-13-28-19-11-10-14(12-18(19)23-20)21-16-8-4-5-9-17(16)22(27)25(24-21)15-6-2-1-3-7-15/h1-12H,13H2,(H,23,26)
InChIKeySFJJHHSOHZKOCL-UHFFFAOYSA-N
XLogP3.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472754
6-(2,5-diphenyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 56641613
6-(3-chloro-4-methylquinolin-2-yl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 42918979
6-[1-(2-methylphenyl)-4-phenylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
CID 56641349
6-(5-pyridin-2-yl-2H-triazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 10085761
1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid
CID 56926008
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
CID 50928243
6-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 22333269
6-(5-amino-4-bromo-1-methylpyrazol-3-yl)-4H-1,4-benzoxazin-3-one
CID 84605322
6-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]amino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 22333270
4-(3,4-diethoxyphenyl)-2-phenylphthalazin-1-one
CID 4882337
6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 10215193

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one (CID 1472682) is 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)cc2N1.
What is the InChIKey of 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is SFJJHHSOHZKOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3/c26-20-13-28-19-11-10-14(12-18(19)23-20)21-16-8-4-5-9-17(16)22(27)25(24-21)15-6-2-1-3-7-15/h1-12H,13H2,(H,23,26).
What are the key properties of 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one?
6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 369.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-3-phenylphthalazin-1-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 1472682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).