[6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C25H26ClF4N5O2 — CID 137485594

About [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 137485594) has the molecular formula C25H26ClF4N5O2 and a molecular weight of 539.96 g/mol. Its IUPAC name is [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

• Compound Name: [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
• PubChem CID: 137485594
• Molecular Formula: C25H26ClF4N5O2
• Molecular Weight: 539.96 g/mol
• Exact Mass: 539.17
• IUPAC Name: [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
• SMILES: O=C(N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(F)COC3)C4)C2)C1)C1(C(F)(F)F)CC1
• InChI: InChI=1S/C25H26ClF4N5O2/c26-17-1-2-18-15(5-17)8-33(12-23(27)13-37-14-23)9-19-31-32-20(35(18)19)16-6-22(7-16)10-34(11-22)21(36)24(3-4-24)25(28,29)30/h1-2,5,16H,3-4,6-14H2
• InChIKey: DVRXJYJQLAQSDW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.96
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The IUPAC name of [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 137485594) is [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

What is the SMILES notation for [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The canonical SMILES for [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is O=C(N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(F)COC3)C4)C2)C1)C1(C(F)(F)F)CC1.

What is the InChIKey of [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The InChIKey is DVRXJYJQLAQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF4N5O2/c26-17-1-2-18-15(5-17)8-33(12-23(27)13-37-14-23)9-19-31-32-20(35(18)19)16-6-22(7-16)10-34(11-22)21(36)24(3-4-24)25(28,29)30/h1-2,5,16H,3-4,6-14H2.

What are the key properties of [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

[6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 539.96 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 137485594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).