(1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

C16H20ClN — CID 122576891

IUPAC(1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(c1)[C@H]1C[C@@H]2CCCN1C1CCC1
InChIInChI=1S/C16H20ClN/c17-12-6-7-14-11-3-2-8-18(13-4-1-5-13)16(9-11)15(14)10-12/h6-7,10-11,13,16H,1-5,8-9H2/t11-,16+/m0/s1
InChIKeyLQQNNNMXWWIRHE-MEDUHNTESA-N
MW261.80 g/mol
LogP4.52
Rot. Bonds1

About (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene

(1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (PubChem CID 122576891) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
PubChem CID122576891
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name(1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(c1)[C@H]1C[C@@H]2CCCN1C1CCC1
InChIInChI=1S/C16H20ClN/c17-12-6-7-14-11-3-2-8-18(13-4-1-5-13)16(9-11)15(14)10-12/h6-7,10-11,13,16H,1-5,8-9H2/t11-,16+/m0/s1
InChIKeyLQQNNNMXWWIRHE-MEDUHNTESA-N
XLogP4.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene (CID 122576891) is (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is Clc1ccc2c(c1)[C@H]1C[C@@H]2CCCN1C1CCC1.
What is the InChIKey of (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is LQQNNNMXWWIRHE-MEDUHNTESA-N. The full InChI is InChI=1S/C16H20ClN/c17-12-6-7-14-11-3-2-8-18(13-4-1-5-13)16(9-11)15(14)10-12/h6-7,10-11,13,16H,1-5,8-9H2/t11-,16+/m0/s1.
What are the key properties of (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene?
(1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 261.80 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-chloro-9-cyclobutyl-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 122576891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).