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

C28H18FN5O2 — CID 14851836

IUPAC2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
SMILESCc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C28H18FN5O2/c1-17-31-32-25-16-30-26(21-10-4-5-11-23(21)29)22-15-18(12-13-24(22)34(17)25)7-6-14-33-27(35)19-8-2-3-9-20(19)28(33)36/h2-5,8-13,15H,14,16H2,1H3
InChIKeyWEGFPERYBLWOHU-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.71
Rot. Bonds2

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

2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione (PubChem CID 14851836) has the molecular formula C28H18FN5O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
PubChem CID14851836
Molecular FormulaC28H18FN5O2
Molecular Weight475.48 g/mol
Exact Mass475.14
IUPAC Name2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
SMILESCc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C28H18FN5O2/c1-17-31-32-25-16-30-26(21-10-4-5-11-23(21)29)22-15-18(12-13-24(22)34(17)25)7-6-14-33-27(35)19-8-2-3-9-20(19)28(33)36/h2-5,8-13,15H,14,16H2,1H3
InChIKeyWEGFPERYBLWOHU-UHFFFAOYSA-N
XLogP3.71
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione (CID 14851836) is 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione is Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione?
The InChIKey is WEGFPERYBLWOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN5O2/c1-17-31-32-25-16-30-26(21-10-4-5-11-23(21)29)22-15-18(12-13-24(22)34(17)25)7-6-14-33-27(35)19-8-2-3-9-20(19)28(33)36/h2-5,8-13,15H,14,16H2,1H3.
What are the key properties of 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione?
2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione has a molecular weight of 475.48 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 14851836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).