(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane

C15H19BrN4 — CID 10520770

IUPAC(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane
SMILES[N-]=[N+]=NC1CC[C@H]2C(Br)CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C15H19BrN4/c16-12-6-8-15-13(18-19-17)7-9-14(12)20(15)10-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2/t12?,13?,14-,15-/m0/s1
InChIKeyAFZGYSNJNHEFDE-WUCCLRPBSA-N
MW335.25 g/mol
LogP4.26
Rot. Bonds3

About (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane

(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane (PubChem CID 10520770) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane
PubChem CID10520770
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC Name(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane
SMILES[N-]=[N+]=NC1CC[C@H]2C(Br)CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C15H19BrN4/c16-12-6-8-15-13(18-19-17)7-9-14(12)20(15)10-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2/t12?,13?,14-,15-/m0/s1
InChIKeyAFZGYSNJNHEFDE-WUCCLRPBSA-N
XLogP4.26
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,6R,8S)-2-benzyl-2,7-diazatricyclo[4.4.0.03,8]decane
CID 124677901
4-azido-1-benzylpyrrolidin-3-ol
CID 14612532
4-azido-1-benzylpiperidin-3-ol
CID 76766265
(1R,4R,5S)-4-azido-2-benzyl-2-azabicyclo[3.2.1]octane
CID 118115956
azidomethylbenzene;9-benzyl-9-azabicyclo[6.1.0]nonane;cyclooctene
CID 158872067
9-benzyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 102364241
(3R)-3-azido-1-benzylpiperidine
CID 130647613
(1R,4R,5R)-5-azido-2-benzyl-2-azabicyclo[2.1.1]hexane
CID 44519573
methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
CID 57385993
(3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 155905023
(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol
CID 10751259
7-azido-5-benzyl-5-azaspiro[2.4]heptane
CID 139332390

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane (CID 10520770) is (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane is [N-]=[N+]=NC1CC[C@H]2C(Br)CC[C@@H]1N2Cc1ccccc1.
What is the InChIKey of (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane?
The InChIKey is AFZGYSNJNHEFDE-WUCCLRPBSA-N. The full InChI is InChI=1S/C15H19BrN4/c16-12-6-8-15-13(18-19-17)7-9-14(12)20(15)10-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2/t12?,13?,14-,15-/m0/s1.
What are the key properties of (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane?
(1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane has a molecular weight of 335.25 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-azido-9-benzyl-6-bromo-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 10520770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).