(1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H20ClN3O2 — CID 162812718

About (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162812718) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162812718
• Molecular Formula: C23H20ClN3O2
• Molecular Weight: 405.89 g/mol
• Exact Mass: 405.12
• IUPAC Name: (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccncc1)N1C[C@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2
• InChI: InChI=1S/C23H20ClN3O2/c24-19-3-1-16(2-4-19)20-5-6-21-18-11-15(13-27(21)23(20)29)12-26(14-18)22(28)17-7-9-25-10-8-17/h1-10,15,18H,11-14H2/t15-,18-/m1/s1
• InChIKey: WODNGZYRZIVRDJ-CRAIPNDOSA-N
• XLogP: 3.82
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.89
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162812718) is (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccncc1)N1C[C@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2.

What is the InChIKey of (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is WODNGZYRZIVRDJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c24-19-3-1-16(2-4-19)20-5-6-21-18-11-15(13-27(21)23(20)29)12-26(14-18)22(28)17-7-9-25-10-8-17/h1-10,15,18H,11-14H2/t15-,18-/m1/s1.

What are the key properties of (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 405.89 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-(4-chlorophenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162812718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).