2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

C20H21FN4O2S — CID 70962009

IUPAC2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
SMILESCC(C)C(CF)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIInChI=1S/C20H21FN4O2S/c1-11(2)15(9-21)25-20(23-10-24-25)17-8-12-5-6-27-16-7-13(19(22)26)3-4-14(16)18(12)28-17/h3-4,7-8,10-11,15H,5-6,9H2,1-2H3,(H2,22,26)
InChIKeyBEPLBCCUJQNKGL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.87
Rot. Bonds5

About 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide (PubChem CID 70962009) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide.

Molecular Properties

Compound Name2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
PubChem CID70962009
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
SMILESCC(C)C(CF)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIInChI=1S/C20H21FN4O2S/c1-11(2)15(9-21)25-20(23-10-24-25)17-8-12-5-6-27-16-7-13(19(22)26)3-4-14(16)18(12)28-17/h3-4,7-8,10-11,15H,5-6,9H2,1-2H3,(H2,22,26)
InChIKeyBEPLBCCUJQNKGL-UHFFFAOYSA-N
XLogP3.87
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide 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 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
The IUPAC name of 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide (CID 70962009) is 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide.
What is the SMILES notation for 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
The canonical SMILES for 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide is CC(C)C(CF)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2.
What is the InChIKey of 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
The InChIKey is BEPLBCCUJQNKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-11(2)15(9-21)25-20(23-10-24-25)17-8-12-5-6-27-16-7-13(19(22)26)3-4-14(16)18(12)28-17/h3-4,7-8,10-11,15H,5-6,9H2,1-2H3,(H2,22,26).
What are the key properties of 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-fluoro-3-methylbutan-2-yl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide is sourced from PubChem (CID 70962009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).