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

C20H20N6O2 — CID 171152521

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

11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171152521) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 171152521
• Molecular Formula: C20H20N6O2
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.16
• IUPAC Name: 11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C([C@H](c1ccccc1)n1cnnn1)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C20H20N6O2/c27-18-8-4-7-17-16-9-14(11-25(17)18)10-24(12-16)20(28)19(26-13-21-22-23-26)15-5-2-1-3-6-15/h1-8,13-14,16,19H,9-12H2/t14?,16?,19-/m0/s1
• InChIKey: AAAHUMSMAVFIEC-KJXMEXGPSA-N
• XLogP: 1.07
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171152521) is 11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for 11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C([C@H](c1ccccc1)n1cnnn1)N1CC2CC(C1)c1cccc(=O)n1C2.

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

The InChIKey is AAAHUMSMAVFIEC-KJXMEXGPSA-N. The full InChI is InChI=1S/C20H20N6O2/c27-18-8-4-7-17-16-9-14(11-25(17)18)10-24(12-16)20(28)19(26-13-21-22-23-26)15-5-2-1-3-6-15/h1-8,13-14,16,19H,9-12H2/t14?,16?,19-/m0/s1.

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

11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 376.42 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171152521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).