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

C30H33F2NO — CID 10073022

IUPAC(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H33F2NO/c31-25-13-9-23(10-14-25)30(24-11-15-26(32)16-12-24)34-29-20-27-17-18-28(21-29)33(27)19-5-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-16,27-30H,4-5,8,17-21H2/t27-,28+,29?
InChIKeyFJCIWANMQSLZNY-ULJKERAFSA-N
MW461.60 g/mol
LogP7.09
Rot. Bonds9

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

(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane (PubChem CID 10073022) has the molecular formula C30H33F2NO and a molecular weight of 461.60 g/mol. Its IUPAC name is (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane
PubChem CID10073022
Molecular FormulaC30H33F2NO
Molecular Weight461.60 g/mol
Exact Mass461.25
IUPAC Name(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H33F2NO/c31-25-13-9-23(10-14-25)30(24-11-15-26(32)16-12-24)34-29-20-27-17-18-28(21-29)33(27)19-5-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-16,27-30H,4-5,8,17-21H2/t27-,28+,29?
InChIKeyFJCIWANMQSLZNY-ULJKERAFSA-N
XLogP7.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane (CID 10073022) is (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane is Fc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is FJCIWANMQSLZNY-ULJKERAFSA-N. The full InChI is InChI=1S/C30H33F2NO/c31-25-13-9-23(10-14-25)30(24-11-15-26(32)16-12-24)34-29-20-27-17-18-28(21-29)33(27)19-5-4-8-22-6-2-1-3-7-22/h1-3,6-7,9-16,27-30H,4-5,8,17-21H2/t27-,28+,29?.
What are the key properties of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 461.60 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10073022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).