9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide

C21H21N3O2 — CID 89129720

IUPAC9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide
SMILESNC(=NO)c1cccc2c1Oc1ccccc1/C2=C1\C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H21N3O2/c22-21(24-25)17-6-3-5-16-19(12-10-13-8-9-14(11-12)23-13)15-4-1-2-7-18(15)26-20(16)17/h1-7,13-14,23,25H,8-11H2,(H2,22,24)/b19-12-/t13-,14+/m1/s1
InChIKeyIJFKXPBJTZOWMN-XYCUDVCBSA-N
MW347.42 g/mol
LogP3.60
Rot. Bonds1

About 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide

9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide (PubChem CID 89129720) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide.

Molecular Properties

Compound Name9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide
PubChem CID89129720
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide
SMILESNC(=NO)c1cccc2c1Oc1ccccc1/C2=C1\C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C21H21N3O2/c22-21(24-25)17-6-3-5-16-19(12-10-13-8-9-14(11-12)23-13)15-4-1-2-7-18(15)26-20(16)17/h1-7,13-14,23,25H,8-11H2,(H2,22,24)/b19-12-/t13-,14+/m1/s1
InChIKeyIJFKXPBJTZOWMN-XYCUDVCBSA-N
XLogP3.60
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide?
The IUPAC name of 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide (CID 89129720) is 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide.
What is the SMILES notation for 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide?
The canonical SMILES for 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide is NC(=NO)c1cccc2c1Oc1ccccc1/C2=C1\C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide?
The InChIKey is IJFKXPBJTZOWMN-XYCUDVCBSA-N. The full InChI is InChI=1S/C21H21N3O2/c22-21(24-25)17-6-3-5-16-19(12-10-13-8-9-14(11-12)23-13)15-4-1-2-7-18(15)26-20(16)17/h1-7,13-14,23,25H,8-11H2,(H2,22,24)/b19-12-/t13-,14+/m1/s1.
What are the key properties of 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide?
9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide has a molecular weight of 347.42 g/mol, XLogP of 3.60, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-ylidene]-N'-hydroxyxanthene-4-carboximidamide is sourced from PubChem (CID 89129720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).