N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide

C24H23FN4O2 — CID 36821343

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
SMILESCc1ccc2c(CC(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)coc2c1
InChIInChI=1S/C24H23FN4O2/c1-15-6-8-18-16(14-31-21(18)11-15)12-23(30)26-17-7-9-20(25)19(13-17)24-28-27-22-5-3-2-4-10-29(22)24/h6-9,11,13-14H,2-5,10,12H2,1H3,(H,26,30)
InChIKeyHLYPLMABQCLYNZ-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.05
Rot. Bonds4

About N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide (PubChem CID 36821343) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
PubChem CID36821343
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
SMILESCc1ccc2c(CC(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)coc2c1
InChIInChI=1S/C24H23FN4O2/c1-15-6-8-18-16(14-31-21(18)11-15)12-23(30)26-17-7-9-20(25)19(13-17)24-28-27-22-5-3-2-4-10-29(22)24/h6-9,11,13-14H,2-5,10,12H2,1H3,(H,26,30)
InChIKeyHLYPLMABQCLYNZ-UHFFFAOYSA-N
XLogP5.05
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide (CID 36821343) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide is Cc1ccc2c(CC(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)coc2c1.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide?
The InChIKey is HLYPLMABQCLYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-15-6-8-18-16(14-31-21(18)11-15)12-23(30)26-17-7-9-20(25)19(13-17)24-28-27-22-5-3-2-4-10-29(22)24/h6-9,11,13-14H,2-5,10,12H2,1H3,(H,26,30).
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide has a molecular weight of 418.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(6-methyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 36821343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).