(1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane

C17H18FN3 — CID 44593643

IUPAC(1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
SMILESCN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIInChI=1S/C17H18FN3/c1-21-13-4-5-16(21)15(8-13)12-7-11(9-19-10-12)14-3-2-6-20-17(14)18/h2-3,6-7,9-10,13,15-16H,4-5,8H2,1H3/t13-,15-,16-/m1/s1
InChIKeyASRVLPPSPFUIAG-FVQBIDKESA-N
MW283.35 g/mol
LogP3.23
Rot. Bonds2

About (1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane

(1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane (PubChem CID 44593643) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is (1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
PubChem CID44593643
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name(1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
SMILESCN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
InChIInChI=1S/C17H18FN3/c1-21-13-4-5-16(21)15(8-13)12-7-11(9-19-10-12)14-3-2-6-20-17(14)18/h2-3,6-7,9-10,13,15-16H,4-5,8H2,1H3/t13-,15-,16-/m1/s1
InChIKeyASRVLPPSPFUIAG-FVQBIDKESA-N
XLogP3.23
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane (CID 44593643) is (1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane is CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2.
What is the InChIKey of (1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane?
The InChIKey is ASRVLPPSPFUIAG-FVQBIDKESA-N. The full InChI is InChI=1S/C17H18FN3/c1-21-13-4-5-16(21)15(8-13)12-7-11(9-19-10-12)14-3-2-6-20-17(14)18/h2-3,6-7,9-10,13,15-16H,4-5,8H2,1H3/t13-,15-,16-/m1/s1.
What are the key properties of (1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane?
(1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane has a molecular weight of 283.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 44593643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).