1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one

C29H19ClF3N5O — CID 14851927

About 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one

1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one (PubChem CID 14851927) has the molecular formula C29H19ClF3N5O and a molecular weight of 545.95 g/mol. Its IUPAC name is 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
• PubChem CID: 14851927
• Molecular Formula: C29H19ClF3N5O
• Molecular Weight: 545.95 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
• SMILES: O=C1CCc2ccccc2N1CC#Cc1ccc2c(c1)C(c1ccc(Cl)cc1)=NCc1nnc(C(F)(F)F)n1-2
• InChI: InChI=1S/C29H19ClF3N5O/c30-21-11-8-20(9-12-21)27-22-16-18(4-3-15-37-23-6-2-1-5-19(23)10-14-26(37)39)7-13-24(22)38-25(17-34-27)35-36-28(38)29(31,32)33/h1-2,5-9,11-13,16H,10,14-15,17H2
• InChIKey: RBKRMZVGBRGQJV-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 63.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.95
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one (CID 14851927) is 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one is O=C1CCc2ccccc2N1CC#Cc1ccc2c(c1)C(c1ccc(Cl)cc1)=NCc1nnc(C(F)(F)F)n1-2.

What is the InChIKey of 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one?

The InChIKey is RBKRMZVGBRGQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF3N5O/c30-21-11-8-20(9-12-21)27-22-16-18(4-3-15-37-23-6-2-1-5-19(23)10-14-26(37)39)7-13-24(22)38-25(17-34-27)35-36-28(38)29(31,32)33/h1-2,5-9,11-13,16H,10,14-15,17H2.

What are the key properties of 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one?

1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one has a molecular weight of 545.95 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(4-chlorophenyl)-1-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 14851927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).