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

C18H18N4O3 — CID 91922507

IUPAC2-benzyl-7-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1ccco1)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C18H18N4O3/c23-17(15-7-4-12-25-15)20-9-8-16-19-22(18(24)21(16)11-10-20)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyGKWSRFAEIZQWOM-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.38
Rot. Bonds3

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

2-benzyl-7-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922507) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-benzyl-7-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-benzyl-7-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922507
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-benzyl-7-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1ccco1)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C18H18N4O3/c23-17(15-7-4-12-25-15)20-9-8-16-19-22(18(24)21(16)11-10-20)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyGKWSRFAEIZQWOM-UHFFFAOYSA-N
XLogP1.38
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(furan-2-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-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922507) is 2-benzyl-7-(furan-2-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-(furan-2-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-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(c1ccco1)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1.
What is the InChIKey of 2-benzyl-7-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is GKWSRFAEIZQWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17(15-7-4-12-25-15)20-9-8-16-19-22(18(24)21(16)11-10-20)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2.
What are the key properties of 2-benzyl-7-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-benzyl-7-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 338.37 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(furan-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).