N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine

C11H7FN2O — CID 174545191

IUPACN-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine
SMILESFc1ccc(Nc2nccc3c2O3)cc1
InChIInChI=1S/C11H7FN2O/c12-7-1-3-8(4-2-7)14-11-10-9(15-10)5-6-13-11/h1-6H,(H,13,14)
InChIKeyLNSIJLPCWVOALB-UHFFFAOYSA-N
MW202.19 g/mol
LogP3.07
Rot. Bonds2

About N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine

N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine (PubChem CID 174545191) has the molecular formula C11H7FN2O and a molecular weight of 202.19 g/mol. Its IUPAC name is N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine
PubChem CID174545191
Molecular FormulaC11H7FN2O
Molecular Weight202.19 g/mol
Exact Mass202.05
IUPAC NameN-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine
SMILESFc1ccc(Nc2nccc3c2O3)cc1
InChIInChI=1S/C11H7FN2O/c12-7-1-3-8(4-2-7)14-11-10-9(15-10)5-6-13-11/h1-6H,(H,13,14)
InChIKeyLNSIJLPCWVOALB-UHFFFAOYSA-N
XLogP3.07
TPSA37.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine?
The IUPAC name of N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine (CID 174545191) is N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine is Fc1ccc(Nc2nccc3c2O3)cc1.
What is the InChIKey of N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine?
The InChIKey is LNSIJLPCWVOALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O/c12-7-1-3-8(4-2-7)14-11-10-9(15-10)5-6-13-11/h1-6H,(H,13,14).
What are the key properties of N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine?
N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine has a molecular weight of 202.19 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine is sourced from PubChem (CID 174545191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).