7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C13H17N5O2 — CID 91922376

IUPAC7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1cccc(CN2CCc3n[nH]c(=O)n3CC2)n1
InChIInChI=1S/C13H17N5O2/c1-20-12-4-2-3-10(14-12)9-17-6-5-11-15-16-13(19)18(11)8-7-17/h2-4H,5-9H2,1H3,(H,16,19)
InChIKeyDGNPCGDGUFOELC-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.03
Rot. Bonds3

About 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922376) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922376
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1cccc(CN2CCc3n[nH]c(=O)n3CC2)n1
InChIInChI=1S/C13H17N5O2/c1-20-12-4-2-3-10(14-12)9-17-6-5-11-15-16-13(19)18(11)8-7-17/h2-4H,5-9H2,1H3,(H,16,19)
InChIKeyDGNPCGDGUFOELC-UHFFFAOYSA-N
XLogP0.03
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922376) is 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COc1cccc(CN2CCc3n[nH]c(=O)n3CC2)n1.
What is the InChIKey of 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is DGNPCGDGUFOELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-20-12-4-2-3-10(14-12)9-17-6-5-11-15-16-13(19)18(11)8-7-17/h2-4H,5-9H2,1H3,(H,16,19).
What are the key properties of 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 275.31 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).