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

C16H20N4O3 — CID 91922545

IUPAC2-(cyclopropylmethyl)-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(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C16H20N4O3/c1-11-13(5-9-23-11)15(21)18-6-4-14-17-20(10-12-2-3-12)16(22)19(14)8-7-18/h5,9,12H,2-4,6-8,10H2,1H3
InChIKeyVOZZUTOPYRQXKD-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.05
Rot. Bonds3

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

2-(cyclopropylmethyl)-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922545) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922545
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-(cyclopropylmethyl)-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(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C16H20N4O3/c1-11-13(5-9-23-11)15(21)18-6-4-14-17-20(10-12-2-3-12)16(22)19(14)8-7-18/h5,9,12H,2-4,6-8,10H2,1H3
InChIKeyVOZZUTOPYRQXKD-UHFFFAOYSA-N
XLogP1.05
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922545) is 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-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 VOZZUTOPYRQXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-13(5-9-23-11)15(21)18-6-4-14-17-20(10-12-2-3-12)16(22)19(14)8-7-18/h5,9,12H,2-4,6-8,10H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-7-(2-methylfuran-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-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 316.36 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-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 91922545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).