(1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H20N4O2 — CID 162810143

About (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162810143) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162810143
• Molecular Formula: C22H20N4O2
• Molecular Weight: 372.43 g/mol
• Exact Mass: 372.16
• IUPAC Name: (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cncnc1)N1C[C@@H]2C[C@@H](C1)c1c(-c3ccccc3)ccc(=O)n1C2
• InChI: InChI=1S/C22H20N4O2/c27-20-7-6-19(16-4-2-1-3-5-16)21-17-8-15(12-26(20)21)11-25(13-17)22(28)18-9-23-14-24-10-18/h1-7,9-10,14-15,17H,8,11-13H2/t15-,17-/m0/s1
• InChIKey: DMHVBDIWUPLWCZ-RDJZCZTQSA-N
• XLogP: 2.56
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.43
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162810143) is (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cncnc1)N1C[C@@H]2C[C@@H](C1)c1c(-c3ccccc3)ccc(=O)n1C2.

What is the InChIKey of (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is DMHVBDIWUPLWCZ-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-20-7-6-19(16-4-2-1-3-5-16)21-17-8-15(12-26(20)21)11-25(13-17)22(28)18-9-23-14-24-10-18/h1-7,9-10,14-15,17H,8,11-13H2/t15-,17-/m0/s1.

What are the key properties of (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 372.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-3-phenyl-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162810143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).