[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone

C25H23ClF2N6O — CID 137485267

About [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone

[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone (PubChem CID 137485267) has the molecular formula C25H23ClF2N6O and a molecular weight of 496.95 g/mol. Its IUPAC name is [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone.

Molecular Properties

• Compound Name: [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone
• PubChem CID: 137485267
• Molecular Formula: C25H23ClF2N6O
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.16
• IUPAC Name: [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone
• SMILES: O=C(C1C[C@H]1F)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
• InChI: InChI=1S/C25H23ClF2N6O/c26-16-1-3-20-14(5-16)10-32(24(35)18-6-19(18)28)11-22-30-31-23(34(20)22)15-7-25(8-15)12-33(13-25)21-4-2-17(27)9-29-21/h1-5,9,15,18-19H,6-8,10-13H2/t18?,19-/m1/s1
• InChIKey: WPDIULYMFKJNKN-MUMRKEEXSA-N
• XLogP: 4.04
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone?

The IUPAC name of [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone (CID 137485267) is [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone.

What is the SMILES notation for [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone?

The canonical SMILES for [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone is O=C(C1C[C@H]1F)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1.

What is the InChIKey of [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone?

The InChIKey is WPDIULYMFKJNKN-MUMRKEEXSA-N. The full InChI is InChI=1S/C25H23ClF2N6O/c26-16-1-3-20-14(5-16)10-32(24(35)18-6-19(18)28)11-22-30-31-23(34(20)22)15-7-25(8-15)12-33(13-25)21-4-2-17(27)9-29-21/h1-5,9,15,18-19H,6-8,10-13H2/t18?,19-/m1/s1.

What are the key properties of [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone?

[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone has a molecular weight of 496.95 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 137485267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).