(7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

C17H13N3O4 — CID 139584272

About (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

(7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione (PubChem CID 139584272) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione.

Molecular Properties

• Compound Name: (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• PubChem CID: 139584272
• Molecular Formula: C17H13N3O4
• Molecular Weight: 323.31 g/mol
• Exact Mass: 323.09
• IUPAC Name: (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• SMILES: C[C@H]1NC(=O)c2cc(O)c(O)cc2-n2c1nc1ccccc1c2=O
• InChI: InChI=1S/C17H13N3O4/c1-8-15-19-11-5-3-2-4-9(11)17(24)20(15)12-7-14(22)13(21)6-10(12)16(23)18-8/h2-8,21-22H,1H3,(H,18,23)/t8-/m1/s1
• InChIKey: XLQDYOAHCASBGI-MRVPVSSYSA-N
• XLogP: 1.60
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.31
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione?

The IUPAC name of (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione (CID 139584272) is (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione.

What is the SMILES notation for (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione?

The canonical SMILES for (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione is C[C@H]1NC(=O)c2cc(O)c(O)cc2-n2c1nc1ccccc1c2=O.

What is the InChIKey of (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione?

The InChIKey is XLQDYOAHCASBGI-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-8-15-19-11-5-3-2-4-9(11)17(24)20(15)12-7-14(22)13(21)6-10(12)16(23)18-8/h2-8,21-22H,1H3,(H,18,23)/t8-/m1/s1.

What are the key properties of (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione?

(7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione has a molecular weight of 323.31 g/mol, XLogP of 1.60, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2,3-dihydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione is sourced from PubChem (CID 139584272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).