(1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H20N4O2 — CID 176502529

About (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176502529) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 176502529
• Molecular Formula: C21H20N4O2
• Molecular Weight: 360.42 g/mol
• Exact Mass: 360.16
• IUPAC Name: (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc4cncnc4c3)cc(=O)n1C2
• InChI: InChI=1S/C21H20N4O2/c1-13(26)24-9-14-4-18(11-24)20-6-17(7-21(27)25(20)10-14)15-2-3-16-8-22-12-23-19(16)5-15/h2-3,5-8,12,14,18H,4,9-11H2,1H3/t14-,18+/m0/s1
• InChIKey: NUKCAZLXDWMQIH-KBXCAEBGSA-N
• XLogP: 2.42
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.42
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176502529) is (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc4cncnc4c3)cc(=O)n1C2.

What is the InChIKey of (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is NUKCAZLXDWMQIH-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13(26)24-9-14-4-18(11-24)20-6-17(7-21(27)25(20)10-14)15-2-3-16-8-22-12-23-19(16)5-15/h2-3,5-8,12,14,18H,4,9-11H2,1H3/t14-,18+/m0/s1.

What are the key properties of (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 360.42 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176502529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).