(1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane

C12H12FN3 — CID 10330958

IUPAC(1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESC#Cc1cc(N2C[C@@H]3C[C@H]2CN3)cnc1F
InChIInChI=1S/C12H12FN3/c1-2-8-3-10(6-15-12(8)13)16-7-9-4-11(16)5-14-9/h1,3,6,9,11,14H,4-5,7H2/t9-,11-/m0/s1
InChIKeyUTMVUYYCSVXPMM-ONGXEEELSA-N
MW217.25 g/mol
LogP0.75
Rot. Bonds1

About (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 10330958) has the molecular formula C12H12FN3 and a molecular weight of 217.25 g/mol. Its IUPAC name is (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID10330958
Molecular FormulaC12H12FN3
Molecular Weight217.25 g/mol
Exact Mass217.10
IUPAC Name(1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESC#Cc1cc(N2C[C@@H]3C[C@H]2CN3)cnc1F
InChIInChI=1S/C12H12FN3/c1-2-8-3-10(6-15-12(8)13)16-7-9-4-11(16)5-14-9/h1,3,6,9,11,14H,4-5,7H2/t9-,11-/m0/s1
InChIKeyUTMVUYYCSVXPMM-ONGXEEELSA-N
XLogP0.75
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane (CID 10330958) is (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is C#Cc1cc(N2C[C@@H]3C[C@H]2CN3)cnc1F.
What is the InChIKey of (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is UTMVUYYCSVXPMM-ONGXEEELSA-N. The full InChI is InChI=1S/C12H12FN3/c1-2-8-3-10(6-15-12(8)13)16-7-9-4-11(16)5-14-9/h1,3,6,9,11,14H,4-5,7H2/t9-,11-/m0/s1.
What are the key properties of (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 217.25 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 10330958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).