3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane

C17H19ClFN3 — CID 89166013

IUPAC3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane
SMILESFC1C=CC(c2cncc(N3CC4CNC(C4)C3)c2)=CC1Cl
InChIInChI=1S/C17H19ClFN3/c18-16-5-12(1-2-17(16)19)13-4-15(8-20-7-13)22-9-11-3-14(10-22)21-6-11/h1-2,4-5,7-8,11,14,16-17,21H,3,6,9-10H2
InChIKeyLSNXQUZKGIPYPV-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.78
Rot. Bonds2

About 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane

3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane (PubChem CID 89166013) has the molecular formula C17H19ClFN3 and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane
PubChem CID89166013
Molecular FormulaC17H19ClFN3
Molecular Weight319.81 g/mol
Exact Mass319.13
IUPAC Name3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane
SMILESFC1C=CC(c2cncc(N3CC4CNC(C4)C3)c2)=CC1Cl
InChIInChI=1S/C17H19ClFN3/c18-16-5-12(1-2-17(16)19)13-4-15(8-20-7-13)22-9-11-3-14(10-22)21-6-11/h1-2,4-5,7-8,11,14,16-17,21H,3,6,9-10H2
InChIKeyLSNXQUZKGIPYPV-UHFFFAOYSA-N
XLogP2.78
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane 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

3-[5-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane
CID 70991114
3-[5-(2-methylpropoxy)-3-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane
CID 18432727
3-(5-phenoxy-3-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane
CID 22573918
(1S,5R)-3-(5-fluoro-3-pyridinyl)-3-azabicyclo[3.1.0]hexane
CID 142422963
3-[5-(3,4-dimethoxyphenoxy)-3-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane
CID 22045886
5-(5-fluoro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 22647181
(1S,5S)-3-[5-(1H-imidazol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane
CID 158843118
3-benzyl-3,6-diazabicyclo[3.2.1]octane
CID 67130828
1-[4-[3-(3,6-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-2-methylphenyl]-N-methylmethanamine
CID 162725351
(1S,4S)-2-(5-bromo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 12016225
(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 70162570
6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 68915414

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane (CID 89166013) is 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane is FC1C=CC(c2cncc(N3CC4CNC(C4)C3)c2)=CC1Cl.
What is the InChIKey of 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane?
The InChIKey is LSNXQUZKGIPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3/c18-16-5-12(1-2-17(16)19)13-4-15(8-20-7-13)22-9-11-3-14(10-22)21-6-11/h1-2,4-5,7-8,11,14,16-17,21H,3,6,9-10H2.
What are the key properties of 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane?
3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane has a molecular weight of 319.81 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3,6-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 89166013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).