5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C24H23FN4O3 — CID 67284379

IUPAC5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCc2cc(-c3noc(-c4ccc(F)c(C#N)c4)n3)ccc21
InChIInChI=1S/C24H23FN4O3/c1-24(2,3)19-13-29(23(30)31)9-8-14-10-15(4-6-18(14)19)21-27-22(32-28-21)16-5-7-20(25)17(11-16)12-26/h4-7,10-11,19H,8-9,13H2,1-3H3,(H,30,31)
InChIKeySQPNFMBAQYDWEE-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.08
Rot. Bonds2

About 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 67284379) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID67284379
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCc2cc(-c3noc(-c4ccc(F)c(C#N)c4)n3)ccc21
InChIInChI=1S/C24H23FN4O3/c1-24(2,3)19-13-29(23(30)31)9-8-14-10-15(4-6-18(14)19)21-27-22(32-28-21)16-5-7-20(25)17(11-16)12-26/h4-7,10-11,19H,8-9,13H2,1-3H3,(H,30,31)
InChIKeySQPNFMBAQYDWEE-UHFFFAOYSA-N
XLogP5.08
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 67284379) is 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CCc2cc(-c3noc(-c4ccc(F)c(C#N)c4)n3)ccc21.
What is the InChIKey of 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is SQPNFMBAQYDWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-24(2,3)19-13-29(23(30)31)9-8-14-10-15(4-6-18(14)19)21-27-22(32-28-21)16-5-7-20(25)17(11-16)12-26/h4-7,10-11,19H,8-9,13H2,1-3H3,(H,30,31).
What are the key properties of 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 434.47 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-[5-(3-cyano-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 67284379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).