6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one

C22H24FN5O3 — CID 156862474

About 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one

6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 156862474) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 156862474
• Molecular Formula: C22H24FN5O3
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.19
• IUPAC Name: 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one
• SMILES: Cc1ncc(F)c2c1CC(CNCCC1=NN(c3ccc4c(c3)NC(=O)CO4)CO1)C2
• InChI: InChI=1S/C22H24FN5O3/c1-13-16-6-14(7-17(16)18(23)10-25-13)9-24-5-4-22-27-28(12-31-22)15-2-3-20-19(8-15)26-21(29)11-30-20/h2-3,8,10,14,24H,4-7,9,11-12H2,1H3,(H,26,29)
• InChIKey: IEEQROBDVMCJIF-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 88.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one (CID 156862474) is 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one is Cc1ncc(F)c2c1CC(CNCCC1=NN(c3ccc4c(c3)NC(=O)CO4)CO1)C2.

What is the InChIKey of 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is IEEQROBDVMCJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-13-16-6-14(7-17(16)18(23)10-25-13)9-24-5-4-22-27-28(12-31-22)15-2-3-20-19(8-15)26-21(29)11-30-20/h2-3,8,10,14,24H,4-7,9,11-12H2,1H3,(H,26,29).

What are the key properties of 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one?

6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 425.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[(4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methylamino]ethyl]-2H-1,3,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 156862474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).