(1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

C17H16ClFN2 — CID 45378542

IUPAC(1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESFc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIInChI=1S/C17H16ClFN2/c18-17-15(10-1-3-12(19)4-2-10)7-11(9-20-17)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2/t13-,14+,16+/m0/s1
InChIKeyCAEIKDBFHUUTFJ-SQWLQELKSA-N
MW302.78 g/mol
LogP4.15
Rot. Bonds2

About (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane

(1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (PubChem CID 45378542) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
PubChem CID45378542
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name(1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
SMILESFc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIInChI=1S/C17H16ClFN2/c18-17-15(10-1-3-12(19)4-2-10)7-11(9-20-17)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2/t13-,14+,16+/m0/s1
InChIKeyCAEIKDBFHUUTFJ-SQWLQELKSA-N
XLogP4.15
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane (CID 45378542) is (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is Fc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1.
What is the InChIKey of (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is CAEIKDBFHUUTFJ-SQWLQELKSA-N. The full InChI is InChI=1S/C17H16ClFN2/c18-17-15(10-1-3-12(19)4-2-10)7-11(9-20-17)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2/t13-,14+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane?
(1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 302.78 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[6-chloro-5-(4-fluorophenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 45378542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).