4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline

C20H23FN2O — CID 155519643

IUPAC4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline
SMILESCC=C1CN2CC[C@H]1C[C@H]2[C@@H](F)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H23FN2O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,14,19-20H,7,9-10,12H2,1-2H3/t14-,19-,20-/m0/s1
InChIKeyHAKUILZBSSTRRO-GKCIPKSASA-N
MW326.42 g/mol
LogP4.29
Rot. Bonds3

About 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline

4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline (PubChem CID 155519643) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline
PubChem CID155519643
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline
SMILESCC=C1CN2CC[C@H]1C[C@H]2[C@@H](F)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H23FN2O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,14,19-20H,7,9-10,12H2,1-2H3/t14-,19-,20-/m0/s1
InChIKeyHAKUILZBSSTRRO-GKCIPKSASA-N
XLogP4.29
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline?
The IUPAC name of 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline (CID 155519643) is 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline is CC=C1CN2CC[C@H]1C[C@H]2[C@@H](F)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline?
The InChIKey is HAKUILZBSSTRRO-GKCIPKSASA-N. The full InChI is InChI=1S/C20H23FN2O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,14,19-20H,7,9-10,12H2,1-2H3/t14-,19-,20-/m0/s1.
What are the key properties of 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline?
4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline has a molecular weight of 326.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-fluoromethyl]-6-methoxyquinoline is sourced from PubChem (CID 155519643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).