(1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N4O — CID 162983176

About (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162983176) has the molecular formula C22H22N4O and a molecular weight of 358.44 g/mol. Its IUPAC name is (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162983176
• Molecular Formula: C22H22N4O
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.18
• IUPAC Name: (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1ccc(-c2cncnc2)c2n1C[C@@H]1C[C@@H]2CN(Cc2ccccc2)C1
• InChI: InChI=1S/C22H22N4O/c27-21-7-6-20(19-9-23-15-24-10-19)22-18-8-17(13-26(21)22)12-25(14-18)11-16-4-2-1-3-5-16/h1-7,9-10,15,17-18H,8,11-14H2/t17-,18-/m1/s1
• InChIKey: NREATGKGWBBMHG-QZTJIDSGSA-N
• XLogP: 2.92
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162983176) is (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(-c2cncnc2)c2n1C[C@@H]1C[C@@H]2CN(Cc2ccccc2)C1.

What is the InChIKey of (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is NREATGKGWBBMHG-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H22N4O/c27-21-7-6-20(19-9-23-15-24-10-19)22-18-8-17(13-26(21)22)12-25(14-18)11-16-4-2-1-3-5-16/h1-7,9-10,15,17-18H,8,11-14H2/t17-,18-/m1/s1.

What are the key properties of (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 358.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-benzyl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162983176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).