5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C19H25FN2O6 — CID 170357660

IUPAC5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1cc(F)c(N2CC3CC2CO3)cc1OCCCOC1CCCCO1
InChIInChI=1S/C19H25FN2O6/c20-15-9-17(22(23)24)18(10-16(15)21-11-14-8-13(21)12-28-14)25-6-3-7-27-19-4-1-2-5-26-19/h9-10,13-14,19H,1-8,11-12H2
InChIKeyQBDKFQFRPUAFKO-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.02
Rot. Bonds8

About 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 170357660) has the molecular formula C19H25FN2O6 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID170357660
Molecular FormulaC19H25FN2O6
Molecular Weight396.42 g/mol
Exact Mass396.17
IUPAC Name5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1cc(F)c(N2CC3CC2CO3)cc1OCCCOC1CCCCO1
InChIInChI=1S/C19H25FN2O6/c20-15-9-17(22(23)24)18(10-16(15)21-11-14-8-13(21)12-28-14)25-6-3-7-27-19-4-1-2-5-26-19/h9-10,13-14,19H,1-8,11-12H2
InChIKeyQBDKFQFRPUAFKO-UHFFFAOYSA-N
XLogP3.02
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 170357660) is 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane is O=[N+]([O-])c1cc(F)c(N2CC3CC2CO3)cc1OCCCOC1CCCCO1.
What is the InChIKey of 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is QBDKFQFRPUAFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O6/c20-15-9-17(22(23)24)18(10-16(15)21-11-14-8-13(21)12-28-14)25-6-3-7-27-19-4-1-2-5-26-19/h9-10,13-14,19H,1-8,11-12H2.
What are the key properties of 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 396.42 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 170357660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).