(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane

C30H32F2N2O3 — CID 10767897

IUPAC(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(CCCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C30H32F2N2O3/c31-24-10-6-22(7-11-24)30(23-8-12-25(32)13-9-23)37-29-19-27-16-17-28(20-29)33(27)18-2-1-3-21-4-14-26(15-5-21)34(35)36/h4-15,27-30H,1-3,16-20H2/t27-,28+,29?
InChIKeyOQVGLYZCDKTGJW-ULJKERAFSA-N
MW506.59 g/mol
LogP7.00
Rot. Bonds10

About (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane (PubChem CID 10767897) has the molecular formula C30H32F2N2O3 and a molecular weight of 506.59 g/mol. Its IUPAC name is (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane
PubChem CID10767897
Molecular FormulaC30H32F2N2O3
Molecular Weight506.59 g/mol
Exact Mass506.24
IUPAC Name(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1ccc(CCCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C30H32F2N2O3/c31-24-10-6-22(7-11-24)30(23-8-12-25(32)13-9-23)37-29-19-27-16-17-28(20-29)33(27)18-2-1-3-21-4-14-26(15-5-21)34(35)36/h4-15,27-30H,1-3,16-20H2/t27-,28+,29?
InChIKeyOQVGLYZCDKTGJW-ULJKERAFSA-N
XLogP7.00
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane 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 (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane (CID 10767897) is (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane is O=[N+]([O-])c1ccc(CCCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1.
What is the InChIKey of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is OQVGLYZCDKTGJW-ULJKERAFSA-N. The full InChI is InChI=1S/C30H32F2N2O3/c31-24-10-6-22(7-11-24)30(23-8-12-25(32)13-9-23)37-29-19-27-16-17-28(20-29)33(27)18-2-1-3-21-4-14-26(15-5-21)34(35)36/h4-15,27-30H,1-3,16-20H2/t27-,28+,29?.
What are the key properties of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 506.59 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10767897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).