3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole

C13H11FN2O — CID 121434034

IUPAC3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole
SMILESFc1cccc(C#CC2=C3CCNC3ON2)c1
InChIInChI=1S/C13H11FN2O/c14-10-3-1-2-9(8-10)4-5-12-11-6-7-15-13(11)17-16-12/h1-3,8,13,15-16H,6-7H2
InChIKeyICXMNZURKJPNEH-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.29
Rot. Bonds

About 3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole

3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole (PubChem CID 121434034) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole
PubChem CID121434034
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole
SMILESFc1cccc(C#CC2=C3CCNC3ON2)c1
InChIInChI=1S/C13H11FN2O/c14-10-3-1-2-9(8-10)4-5-12-11-6-7-15-13(11)17-16-12/h1-3,8,13,15-16H,6-7H2
InChIKeyICXMNZURKJPNEH-UHFFFAOYSA-N
XLogP1.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole?
The IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole (CID 121434034) is 3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole is Fc1cccc(C#CC2=C3CCNC3ON2)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole?
The InChIKey is ICXMNZURKJPNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c14-10-3-1-2-9(8-10)4-5-12-11-6-7-15-13(11)17-16-12/h1-3,8,13,15-16H,6-7H2.
What are the key properties of 3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole?
3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole has a molecular weight of 230.24 g/mol, XLogP of 1.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethynyl]-4,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,2]oxazole is sourced from PubChem (CID 121434034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).