3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione

C15H15N3O4 — CID 166818482

IUPAC3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione
SMILESCc1nc2ccc(O)cc2c(=O)n1C1CCCC(=O)NC1=O
InChIInChI=1S/C15H15N3O4/c1-8-16-11-6-5-9(19)7-10(11)15(22)18(8)12-3-2-4-13(20)17-14(12)21/h5-7,12,19H,2-4H2,1H3,(H,17,20,21)
InChIKeyMKMNYAQJXKYNFL-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.78
Rot. Bonds1

About 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione

3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione (PubChem CID 166818482) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione.

Molecular Properties

Compound Name3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione
PubChem CID166818482
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione
SMILESCc1nc2ccc(O)cc2c(=O)n1C1CCCC(=O)NC1=O
InChIInChI=1S/C15H15N3O4/c1-8-16-11-6-5-9(19)7-10(11)15(22)18(8)12-3-2-4-13(20)17-14(12)21/h5-7,12,19H,2-4H2,1H3,(H,17,20,21)
InChIKeyMKMNYAQJXKYNFL-UHFFFAOYSA-N
XLogP0.78
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione?
The IUPAC name of 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione (CID 166818482) is 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione.
What is the SMILES notation for 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione?
The canonical SMILES for 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione is Cc1nc2ccc(O)cc2c(=O)n1C1CCCC(=O)NC1=O.
What is the InChIKey of 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione?
The InChIKey is MKMNYAQJXKYNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-8-16-11-6-5-9(19)7-10(11)15(22)18(8)12-3-2-4-13(20)17-14(12)21/h5-7,12,19H,2-4H2,1H3,(H,17,20,21).
What are the key properties of 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione?
3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione has a molecular weight of 301.30 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)azepane-2,7-dione is sourced from PubChem (CID 166818482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).