(1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane

C29H29F2NO — CID 10343488

IUPAC(1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC/C=C2/C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29F2NO/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)33-17-16-22-18-27-14-15-28(19-22)32(27)20-21-4-2-1-3-5-21/h1-13,16,27-29H,14-15,17-20H2/b22-16-/t27-,28+/m1/s1
InChIKeyKYJSNZTVIGEASQ-OCYVMKLUSA-N
MW445.55 g/mol
LogP6.82
Rot. Bonds7

About (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane

(1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane (PubChem CID 10343488) has the molecular formula C29H29F2NO and a molecular weight of 445.55 g/mol. Its IUPAC name is (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane
PubChem CID10343488
Molecular FormulaC29H29F2NO
Molecular Weight445.55 g/mol
Exact Mass445.22
IUPAC Name(1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC/C=C2/C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29F2NO/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)33-17-16-22-18-27-14-15-28(19-22)32(27)20-21-4-2-1-3-5-21/h1-13,16,27-29H,14-15,17-20H2/b22-16-/t27-,28+/m1/s1
InChIKeyKYJSNZTVIGEASQ-OCYVMKLUSA-N
XLogP6.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane (CID 10343488) is (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane is Fc1ccc(C(OC/C=C2/C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane?
The InChIKey is KYJSNZTVIGEASQ-OCYVMKLUSA-N. The full InChI is InChI=1S/C29H29F2NO/c30-25-10-6-23(7-11-25)29(24-8-12-26(31)13-9-24)33-17-16-22-18-27-14-15-28(19-22)32(27)20-21-4-2-1-3-5-21/h1-13,16,27-29H,14-15,17-20H2/b22-16-/t27-,28+/m1/s1.
What are the key properties of (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane has a molecular weight of 445.55 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10343488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).