7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C26H22F4N6 — CID 166549394

About 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 166549394) has the molecular formula C26H22F4N6 and a molecular weight of 494.50 g/mol. Its IUPAC name is 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

• Compound Name: 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• PubChem CID: 166549394
• Molecular Formula: C26H22F4N6
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.18
• IUPAC Name: 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• SMILES: Cc1nnc2nc(N3CCN(C)Cc4c(C#CC5(C(F)(F)F)CC5)cccc43)c3cc(F)ccc3n12
• InChI: InChI=1S/C26H22F4N6/c1-16-32-33-24-31-23(19-14-18(27)6-7-22(19)36(16)24)35-13-12-34(2)15-20-17(4-3-5-21(20)35)8-9-25(10-11-25)26(28,29)30/h3-7,14H,10-13,15H2,1-2H3
• InChIKey: YPWIOSZQMYDAIN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 49.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The IUPAC name of 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 166549394) is 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

What is the SMILES notation for 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The canonical SMILES for 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCN(C)Cc4c(C#CC5(C(F)(F)F)CC5)cccc43)c3cc(F)ccc3n12.

What is the InChIKey of 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The InChIKey is YPWIOSZQMYDAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6/c1-16-32-33-24-31-23(19-14-18(27)6-7-22(19)36(16)24)35-13-12-34(2)15-20-17(4-3-5-21(20)35)8-9-25(10-11-25)26(28,29)30/h3-7,14H,10-13,15H2,1-2H3.

What are the key properties of 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 494.50 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 166549394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).