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

C25H28N4O3 — CID 46492933

IUPAC3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H28N4O3/c1-15-21-18(30)13-25(2,3)14-19(21)32-22(15)24(31)26-17-9-7-8-16(12-17)23-28-27-20-10-5-4-6-11-29(20)23/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H,26,31)
InChIKeyIJMFCDBMONTBRW-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.98
Rot. Bonds3

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

3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 46492933) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID46492933
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H28N4O3/c1-15-21-18(30)13-25(2,3)14-19(21)32-22(15)24(31)26-17-9-7-8-16(12-17)23-28-27-20-10-5-4-6-11-29(20)23/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H,26,31)
InChIKeyIJMFCDBMONTBRW-UHFFFAOYSA-N
XLogP4.98
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide (CID 46492933) is 3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is IJMFCDBMONTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-15-21-18(30)13-25(2,3)14-19(21)32-22(15)24(31)26-17-9-7-8-16(12-17)23-28-27-20-10-5-4-6-11-29(20)23/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H,26,31).
What are the key properties of 3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46492933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).