2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione

C29H20FN5O2 — CID 67837924

IUPAC2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione
SMILESCc1nnc2n1-c1ccc(CC#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C29H20FN5O2/c1-18-32-33-26-17-31-27(22-11-4-5-12-24(22)30)23-16-19(13-14-25(23)35(18)26)8-6-7-15-34-28(36)20-9-2-3-10-21(20)29(34)37/h2-5,9-14,16H,8,15,17H2,1H3
InChIKeyYQFKFDMPIPHHNX-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.91
Rot. Bonds3

About 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione

2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione (PubChem CID 67837924) has the molecular formula C29H20FN5O2 and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione
PubChem CID67837924
Molecular FormulaC29H20FN5O2
Molecular Weight489.51 g/mol
Exact Mass489.16
IUPAC Name2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione
SMILESCc1nnc2n1-c1ccc(CC#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C29H20FN5O2/c1-18-32-33-26-17-31-27(22-11-4-5-12-24(22)30)23-16-19(13-14-25(23)35(18)26)8-6-7-15-34-28(36)20-9-2-3-10-21(20)29(34)37/h2-5,9-14,16H,8,15,17H2,1H3
InChIKeyYQFKFDMPIPHHNX-UHFFFAOYSA-N
XLogP3.91
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione
CID 22164790
2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
CID 14851895
1-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3H-indol-2-one;hydrate
CID 67837362
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
2-[2-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 14851916
1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
CID 15079809
1-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 71101386
8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812
1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
CID 14851911
6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 173429776
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one;1-phenylpropan-2-amine
CID 90329252
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione (CID 67837924) is 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione is Cc1nnc2n1-c1ccc(CC#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione?
The InChIKey is YQFKFDMPIPHHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN5O2/c1-18-32-33-26-17-31-27(22-11-4-5-12-24(22)30)23-16-19(13-14-25(23)35(18)26)8-6-7-15-34-28(36)20-9-2-3-10-21(20)29(34)37/h2-5,9-14,16H,8,15,17H2,1H3.
What are the key properties of 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione?
2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione has a molecular weight of 489.51 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]but-2-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 67837924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).