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

C22H25N3O3 — CID 172670031

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

(1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172670031) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172670031
• Molecular Formula: C22H25N3O3
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.19
• IUPAC Name: (1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(C1CCOCC1)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccn3)cc(=O)n1C2
• InChI: InChI=1S/C22H25N3O3/c26-21-11-17(19-3-1-2-6-23-19)10-20-18-9-15(13-25(20)21)12-24(14-18)22(27)16-4-7-28-8-5-16/h1-3,6,10-11,15-16,18H,4-5,7-9,12-14H2/t15-,18+/m0/s1
• InChIKey: JLNMZPICJJILTQ-MAUKXSAKSA-N
• XLogP: 2.28
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172670031) is (1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCOCC1)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccccn3)cc(=O)n1C2.

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

The InChIKey is JLNMZPICJJILTQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-21-11-17(19-3-1-2-6-23-19)10-20-18-9-15(13-25(20)21)12-24(14-18)22(27)16-4-7-28-8-5-16/h1-3,6,10-11,15-16,18H,4-5,7-9,12-14H2/t15-,18+/m0/s1.

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

(1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 379.46 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(oxane-4-carbonyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172670031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).