(1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

C18H19ClN2 — CID 10756535

IUPAC(1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESClc1ccc([C@@H]2C[C@@H]3CC[C@H]2N3Cc2ccccc2)cn1
InChIInChI=1S/C18H19ClN2/c19-18-9-6-14(11-20-18)16-10-15-7-8-17(16)21(15)12-13-4-2-1-3-5-13/h1-6,9,11,15-17H,7-8,10,12H2/t15-,16-,17+/m0/s1
InChIKeyBCRLMZKKAYOPSV-YESZJQIVSA-N
MW298.82 g/mol
LogP4.26
Rot. Bonds3

About (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

(1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 10756535) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID10756535
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name(1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESClc1ccc([C@@H]2C[C@@H]3CC[C@H]2N3Cc2ccccc2)cn1
InChIInChI=1S/C18H19ClN2/c19-18-9-6-14(11-20-18)16-10-15-7-8-17(16)21(15)12-13-4-2-1-3-5-13/h1-6,9,11,15-17H,7-8,10,12H2/t15-,16-,17+/m0/s1
InChIKeyBCRLMZKKAYOPSV-YESZJQIVSA-N
XLogP4.26
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

1-[2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
CID 15161196
(1R,5S)-6-(6-chloro-3-pyridinyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10728546
ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10690569
methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102123810
2-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-2-yl)acetic acid
CID 83489066
(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol
CID 10751259
8-benzyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 154275315
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
(1R,3S,5S)-8-benzyl-3-fluoro-8-azabicyclo[3.2.1]octan-2-ol
CID 178126007
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
benzyl (1R,4R,5R)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 15428541
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 10756535) is (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is Clc1ccc([C@@H]2C[C@@H]3CC[C@H]2N3Cc2ccccc2)cn1.
What is the InChIKey of (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is BCRLMZKKAYOPSV-YESZJQIVSA-N. The full InChI is InChI=1S/C18H19ClN2/c19-18-9-6-14(11-20-18)16-10-15-7-8-17(16)21(15)12-13-4-2-1-3-5-13/h1-6,9,11,15-17H,7-8,10,12H2/t15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
(1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 298.82 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 (1R,2S,4S)-7-benzyl-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 10756535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).