5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one

C23H17N3O — CID 1045285

IUPAC5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one
SMILESCc1ccc(-c2nn3c(=O)c4ccccc4nc3c3ccccc23)cc1C
InChIInChI=1S/C23H17N3O/c1-14-11-12-16(13-15(14)2)21-17-7-3-4-8-18(17)22-24-20-10-6-5-9-19(20)23(27)26(22)25-21/h3-13H,1-2H3
InChIKeyHFRXCEJNQBEMNW-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.68
Rot. Bonds1

About 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one

5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one (PubChem CID 1045285) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one
PubChem CID1045285
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one
SMILESCc1ccc(-c2nn3c(=O)c4ccccc4nc3c3ccccc23)cc1C
InChIInChI=1S/C23H17N3O/c1-14-11-12-16(13-15(14)2)21-17-7-3-4-8-18(17)22-24-20-10-6-5-9-19(20)23(27)26(22)25-21/h3-13H,1-2H3
InChIKeyHFRXCEJNQBEMNW-UHFFFAOYSA-N
XLogP4.68
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one?
The IUPAC name of 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one (CID 1045285) is 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one is Cc1ccc(-c2nn3c(=O)c4ccccc4nc3c3ccccc23)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one?
The InChIKey is HFRXCEJNQBEMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O/c1-14-11-12-16(13-15(14)2)21-17-7-3-4-8-18(17)22-24-20-10-6-5-9-19(20)23(27)26(22)25-21/h3-13H,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one?
5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one has a molecular weight of 351.41 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)quinazolino[2,3-a]phthalazin-8-one is sourced from PubChem (CID 1045285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).