3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone

C19H15FN2O — CID 70789094

IUPAC3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
SMILESO=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CC2CC2C1
InChIInChI=1S/C19H15FN2O/c20-17-3-1-2-13(8-17)4-5-14-6-7-18(21-10-14)19(23)22-11-15-9-16(15)12-22/h1-3,6-8,10,15-16H,9,11-12H2
InChIKeyPEDQCOLPUZUUGO-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.71
Rot. Bonds1

About 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone

3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone (PubChem CID 70789094) has the molecular formula C19H15FN2O and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
PubChem CID70789094
Molecular FormulaC19H15FN2O
Molecular Weight306.34 g/mol
Exact Mass306.12
IUPAC Name3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
SMILESO=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CC2CC2C1
InChIInChI=1S/C19H15FN2O/c20-17-3-1-2-13(8-17)4-5-14-6-7-18(21-10-14)19(23)22-11-15-9-16(15)12-22/h1-3,6-8,10,15-16H,9,11-12H2
InChIKeyPEDQCOLPUZUUGO-UHFFFAOYSA-N
XLogP2.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone?
The IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone (CID 70789094) is 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone?
The canonical SMILES for 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone is O=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CC2CC2C1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone?
The InChIKey is PEDQCOLPUZUUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O/c20-17-3-1-2-13(8-17)4-5-14-6-7-18(21-10-14)19(23)22-11-15-9-16(15)12-22/h1-3,6-8,10,15-16H,9,11-12H2.
What are the key properties of 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone?
3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone has a molecular weight of 306.34 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexan-3-yl-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone is sourced from PubChem (CID 70789094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).