4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C21H22N6O — CID 102451605

IUPAC4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N6O/c28-21-19(20-23-24-25-27(20)18-9-5-4-8-17(18)22-21)26-12-10-16(11-13-26)14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,22,28)
InChIKeyGWMZERTVIXZWFY-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.61
Rot. Bonds3

About 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 102451605) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID102451605
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N6O/c28-21-19(20-23-24-25-27(20)18-9-5-4-8-17(18)22-21)26-12-10-16(11-13-26)14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,22,28)
InChIKeyGWMZERTVIXZWFY-UHFFFAOYSA-N
XLogP2.61
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 102451605) is 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2-n2nnnc2C1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is GWMZERTVIXZWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c28-21-19(20-23-24-25-27(20)18-9-5-4-8-17(18)22-21)26-12-10-16(11-13-26)14-15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,22,28).
What are the key properties of 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 374.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 102451605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).