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

C23H22N4O2 — CID 2579661

IUPAC3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2ccccc12
InChIInChI=1S/C23H22N4O2/c1-15-18-10-4-5-11-19(18)29-21(15)23(28)24-17-9-7-8-16(14-17)22-26-25-20-12-3-2-6-13-27(20)22/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,24,28)
InChIKeyVGOHJQJTWDTKLK-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.98
Rot. Bonds3

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

3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 2579661) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID2579661
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2ccccc12
InChIInChI=1S/C23H22N4O2/c1-15-18-10-4-5-11-19(18)29-21(15)23(28)24-17-9-7-8-16(14-17)22-26-25-20-12-3-2-6-13-27(20)22/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,24,28)
InChIKeyVGOHJQJTWDTKLK-UHFFFAOYSA-N
XLogP4.98
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(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 3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide (CID 2579661) is 3-methyl-N-[3-(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 3-methyl-N-[3-(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 3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is VGOHJQJTWDTKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-15-18-10-4-5-11-19(18)29-21(15)23(28)24-17-9-7-8-16(14-17)22-26-25-20-12-3-2-6-13-27(20)22/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,24,28).
What are the key properties of 3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[3-(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 386.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(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 2579661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).