9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

C22H16ClN5O2 — CID 129140689

About 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129140689) has the molecular formula C22H16ClN5O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

• Compound Name: 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
• PubChem CID: 129140689
• Molecular Formula: C22H16ClN5O2
• Molecular Weight: 417.86 g/mol
• Exact Mass: 417.10
• IUPAC Name: 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
• SMILES: CN1C(=O)c2cc(-c3nnco3)cn2-c2cc(-c3ccc(Cl)nc3)ccc2C12CC2
• InChI: InChI=1S/C22H16ClN5O2/c1-27-21(29)18-9-15(20-26-25-12-30-20)11-28(18)17-8-13(14-3-5-19(23)24-10-14)2-4-16(17)22(27)6-7-22/h2-5,8-12H,6-7H2,1H3
• InChIKey: RAEKNLUAZQAICN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.86
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?

The IUPAC name of 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129140689) is 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

What is the SMILES notation for 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?

The canonical SMILES for 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cc(-c3nnco3)cn2-c2cc(-c3ccc(Cl)nc3)ccc2C12CC2.

What is the InChIKey of 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?

The InChIKey is RAEKNLUAZQAICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2/c1-27-21(29)18-9-15(20-26-25-12-30-20)11-28(18)17-8-13(14-3-5-19(23)24-10-14)2-4-16(17)22(27)6-7-22/h2-5,8-12H,6-7H2,1H3.

What are the key properties of 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?

9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 417.86 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9'-(6-chloro-3-pyridinyl)-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129140689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).