7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one

C16H20ClN5O — CID 22164837

IUPAC7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one
SMILESCN1C2CCCC1CC(n1nnc3cc(N)c(Cl)cc3c1=O)C2
InChIInChI=1S/C16H20ClN5O/c1-21-9-3-2-4-10(21)6-11(5-9)22-16(23)12-7-13(17)14(18)8-15(12)19-20-22/h7-11H,2-6,18H2,1H3
InChIKeyHVGWSTRCDXOEPF-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.21
Rot. Bonds1

About 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one

7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one (PubChem CID 22164837) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one
PubChem CID22164837
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one
SMILESCN1C2CCCC1CC(n1nnc3cc(N)c(Cl)cc3c1=O)C2
InChIInChI=1S/C16H20ClN5O/c1-21-9-3-2-4-10(21)6-11(5-9)22-16(23)12-7-13(17)14(18)8-15(12)19-20-22/h7-11H,2-6,18H2,1H3
InChIKeyHVGWSTRCDXOEPF-UHFFFAOYSA-N
XLogP2.21
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one (CID 22164837) is 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one is CN1C2CCCC1CC(n1nnc3cc(N)c(Cl)cc3c1=O)C2.
What is the InChIKey of 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one?
The InChIKey is HVGWSTRCDXOEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-21-9-3-2-4-10(21)6-11(5-9)22-16(23)12-7-13(17)14(18)8-15(12)19-20-22/h7-11H,2-6,18H2,1H3.
What are the key properties of 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one?
7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one has a molecular weight of 333.82 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 22164837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).