9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one

C19H22N8O — CID 159605026

IUPAC9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one
SMILESC(=C1CCCCn2nnnc21)c1ccccc1.O=C1CCCCn2nnnc21
InChIInChI=1S/C13H14N4.C6H8N4O/c1-2-6-11(7-3-1)10-12-8-4-5-9-17-13(12)14-15-16-17;11-5-3-1-2-4-10-6(5)7-8-9-10/h1-3,6-7,10H,4-5,8-9H2;1-4H2
InChIKeyMLYWWQDODYMXMS-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.44
Rot. Bonds1

About 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one

9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one (PubChem CID 159605026) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one.

Molecular Properties

Compound Name9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one
PubChem CID159605026
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one
SMILESC(=C1CCCCn2nnnc21)c1ccccc1.O=C1CCCCn2nnnc21
InChIInChI=1S/C13H14N4.C6H8N4O/c1-2-6-11(7-3-1)10-12-8-4-5-9-17-13(12)14-15-16-17;11-5-3-1-2-4-10-6(5)7-8-9-10/h1-3,6-7,10H,4-5,8-9H2;1-4H2
InChIKeyMLYWWQDODYMXMS-UHFFFAOYSA-N
XLogP2.44
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one?
The IUPAC name of 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one (CID 159605026) is 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one.
What is the SMILES notation for 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one?
The canonical SMILES for 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one is C(=C1CCCCn2nnnc21)c1ccccc1.O=C1CCCCn2nnnc21.
What is the InChIKey of 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one?
The InChIKey is MLYWWQDODYMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4.C6H8N4O/c1-2-6-11(7-3-1)10-12-8-4-5-9-17-13(12)14-15-16-17;11-5-3-1-2-4-10-6(5)7-8-9-10/h1-3,6-7,10H,4-5,8-9H2;1-4H2.
What are the key properties of 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one?
9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one has a molecular weight of 378.44 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylidene-5,6,7,8-tetrahydrotetrazolo[1,5-a]azepine;5,6,7,8-tetrahydrotetrazolo[1,5-a]azepin-9-one is sourced from PubChem (CID 159605026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).