3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride

C17H22ClN5O2 — CID 119635546

About 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride

3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride (PubChem CID 119635546) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
• PubChem CID: 119635546
• Molecular Formula: C17H22ClN5O2
• Molecular Weight: 363.85 g/mol
• Exact Mass: 363.15
• IUPAC Name: 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
• SMILES: Cl.O=C(CCn1nnc2ccccc2c1=O)N1CCC2CCC(C1)N2
• InChI: InChI=1S/C17H21N5O2.ClH/c23-16(21-9-7-12-5-6-13(11-21)18-12)8-10-22-17(24)14-3-1-2-4-15(14)19-20-22;/h1-4,12-13,18H,5-11H2;1H
• InChIKey: FCKOBIZXTARCIA-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.85
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?

The IUPAC name of 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride (CID 119635546) is 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride.

What is the SMILES notation for 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?

The canonical SMILES for 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride is Cl.O=C(CCn1nnc2ccccc2c1=O)N1CCC2CCC(C1)N2.

What is the InChIKey of 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?

The InChIKey is FCKOBIZXTARCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.ClH/c23-16(21-9-7-12-5-6-13(11-21)18-12)8-10-22-17(24)14-3-1-2-4-15(14)19-20-22;/h1-4,12-13,18H,5-11H2;1H.

What are the key properties of 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride?

3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride is sourced from PubChem (CID 119635546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).