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

C22H20N4O2 — CID 2089578

IUPACN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc2ccccc2o1
InChIInChI=1S/C22H20N4O2/c27-22(19-14-16-6-3-4-7-18(16)28-19)23-17-11-9-15(10-12-17)21-25-24-20-8-2-1-5-13-26(20)21/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,23,27)
InChIKeyJESLSXLWIAVEJK-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.67
Rot. Bonds3

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

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 2089578) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID2089578
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc2ccccc2o1
InChIInChI=1S/C22H20N4O2/c27-22(19-14-16-6-3-4-7-18(16)28-19)23-17-11-9-15(10-12-17)21-25-24-20-8-2-1-5-13-26(20)21/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,23,27)
InChIKeyJESLSXLWIAVEJK-UHFFFAOYSA-N
XLogP4.67
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide (CID 2089578) is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is JESLSXLWIAVEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-22(19-14-16-6-3-4-7-18(16)28-19)23-17-11-9-15(10-12-17)21-25-24-20-8-2-1-5-13-26(20)21/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H,23,27).
What are the key properties of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide?
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2089578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).