2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C19H20N4O3 — CID 91922557

IUPAC2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1occc1C(=O)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C19H20N4O3/c1-14-16(8-12-26-14)18(24)21-9-7-17-20-23(19(25)22(17)11-10-21)13-15-5-3-2-4-6-15/h2-6,8,12H,7,9-11,13H2,1H3
InChIKeyKPJREETWAKKWIR-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.69
Rot. Bonds3

About 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922557) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922557
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1occc1C(=O)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C19H20N4O3/c1-14-16(8-12-26-14)18(24)21-9-7-17-20-23(19(25)22(17)11-10-21)13-15-5-3-2-4-6-15/h2-6,8,12H,7,9-11,13H2,1H3
InChIKeyKPJREETWAKKWIR-UHFFFAOYSA-N
XLogP1.69
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922557) is 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1occc1C(=O)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1.
What is the InChIKey of 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is KPJREETWAKKWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-14-16(8-12-26-14)18(24)21-9-7-17-20-23(19(25)22(17)11-10-21)13-15-5-3-2-4-6-15/h2-6,8,12H,7,9-11,13H2,1H3.
What are the key properties of 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 352.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).