(1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C22H19F2NO — CID 98185561

IUPAC(1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@H]2CC[C@H]1/C(=C\c1ccccc1F)C(=O)/C2=C/c1ccccc1F
InChIInChI=1S/C22H19F2NO/c1-25-20-10-11-21(25)17(13-15-7-3-5-9-19(15)24)22(26)16(20)12-14-6-2-4-8-18(14)23/h2-9,12-13,20-21H,10-11H2,1H3/b16-12+,17-13+/t20-,21-/m0/s1
InChIKeyJDRBRETYDWGKPP-MZCYXTNPSA-N
MW351.40 g/mol
LogP4.48
Rot. Bonds2

About (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 98185561) has the molecular formula C22H19F2NO and a molecular weight of 351.40 g/mol. Its IUPAC name is (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID98185561
Molecular FormulaC22H19F2NO
Molecular Weight351.40 g/mol
Exact Mass351.14
IUPAC Name(1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@H]2CC[C@H]1/C(=C\c1ccccc1F)C(=O)/C2=C/c1ccccc1F
InChIInChI=1S/C22H19F2NO/c1-25-20-10-11-21(25)17(13-15-7-3-5-9-19(15)24)22(26)16(20)12-14-6-2-4-8-18(14)23/h2-9,12-13,20-21H,10-11H2,1H3/b16-12+,17-13+/t20-,21-/m0/s1
InChIKeyJDRBRETYDWGKPP-MZCYXTNPSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 98185561) is (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1[C@H]2CC[C@H]1/C(=C\c1ccccc1F)C(=O)/C2=C/c1ccccc1F.
What is the InChIKey of (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is JDRBRETYDWGKPP-MZCYXTNPSA-N. The full InChI is InChI=1S/C22H19F2NO/c1-25-20-10-11-21(25)17(13-15-7-3-5-9-19(15)24)22(26)16(20)12-14-6-2-4-8-18(14)23/h2-9,12-13,20-21H,10-11H2,1H3/b16-12+,17-13+/t20-,21-/m0/s1.
What are the key properties of (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 351.40 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4E,5S)-2,4-bis[(2-fluorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 98185561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).