4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C18H18N8O — CID 53383686

IUPAC4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18N8O/c27-18-16(25-11-9-24(10-12-25)15-7-3-4-8-19-15)17-21-22-23-26(17)14-6-2-1-5-13(14)20-18/h1-8,16H,9-12H2,(H,20,27)
InChIKeyNDTDVWJHOXOMNE-UHFFFAOYSA-N
MW362.40 g/mol
LogP0.87
Rot. Bonds2

About 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383686) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383686
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18N8O/c27-18-16(25-11-9-24(10-12-25)15-7-3-4-8-19-15)17-21-22-23-26(17)14-6-2-1-5-13(14)20-18/h1-8,16H,9-12H2,(H,20,27)
InChIKeyNDTDVWJHOXOMNE-UHFFFAOYSA-N
XLogP0.87
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383686) is 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is NDTDVWJHOXOMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O/c27-18-16(25-11-9-24(10-12-25)15-7-3-4-8-19-15)17-21-22-23-26(17)14-6-2-1-5-13(14)20-18/h1-8,16H,9-12H2,(H,20,27).
What are the key properties of 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 362.40 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-2-ylpiperazin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).