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

C32H29FN4O2 — CID 14851916

IUPAC2-[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
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C#Cc1ccc3c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-3)O2
InChIInChI=1S/C32H29FN4O2/c1-18-19(2)31-23(20(3)30(18)38)13-15-32(5,39-31)14-12-22-10-11-27-25(16-22)29(24-8-6-7-9-26(24)33)34-17-28-36-35-21(4)37(27)28/h6-11,16,38H,13,15,17H2,1-5H3
InChIKeyGTKOFWUYLRIWDJ-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.83
Rot. Bonds1

About 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

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 (PubChem CID 14851916) has the molecular formula C32H29FN4O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID14851916
Molecular FormulaC32H29FN4O2
Molecular Weight520.61 g/mol
Exact Mass520.23
IUPAC Name2-[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
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C#Cc1ccc3c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-3)O2
InChIInChI=1S/C32H29FN4O2/c1-18-19(2)31-23(20(3)30(18)38)13-15-32(5,39-31)14-12-22-10-11-27-25(16-22)29(24-8-6-7-9-26(24)33)34-17-28-36-35-21(4)37(27)28/h6-11,16,38H,13,15,17H2,1-5H3
InChIKeyGTKOFWUYLRIWDJ-UHFFFAOYSA-N
XLogP5.83
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 14851917
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
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-[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
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
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-methyl-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 71101386
2-[2-[2-hydroxy-5-(hydroxymethyl)-3-methoxyphenyl]ethynyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 15171836
6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-ol
CID 71291455
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812
8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde
CID 88841771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)c2c(c(C)c1O)CCC(C)(C#Cc1ccc3c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-3)O2.
What is the InChIKey of 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?
The InChIKey is GTKOFWUYLRIWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O2/c1-18-19(2)31-23(20(3)30(18)38)13-15-32(5,39-31)14-12-22-10-11-27-25(16-22)29(24-8-6-7-9-26(24)33)34-17-28-36-35-21(4)37(27)28/h6-11,16,38H,13,15,17H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 520.61 g/mol, XLogP of 5.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14851916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).