(E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

C23H26FN3O — CID 162501547

IUPAC(E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(CCc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C23H26FN3O/c24-19-6-3-17(4-7-19)10-13-27-15-21-20(22(21)16-27)9-12-26-23(28)8-5-18-2-1-11-25-14-18/h1-8,11,14,20-22H,9-10,12-13,15-16H2,(H,26,28)/b8-5+/t20?,21-,22+
InChIKeySHTJKPMJJKATIY-ZGKNAGQNSA-N
MW379.48 g/mol
LogP3.16
Rot. Bonds8

About (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 162501547) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID162501547
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name(E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(CCc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C23H26FN3O/c24-19-6-3-17(4-7-19)10-13-27-15-21-20(22(21)16-27)9-12-26-23(28)8-5-18-2-1-11-25-14-18/h1-8,11,14,20-22H,9-10,12-13,15-16H2,(H,26,28)/b8-5+/t20?,21-,22+
InChIKeySHTJKPMJJKATIY-ZGKNAGQNSA-N
XLogP3.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501692
(E)-N-[2-(3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501818
(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502119
(E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-pyrimidin-4-yl-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
CID 146836451
(E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
CID 162501607
(E)-N-[2-[3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501822
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54406074
(E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501654
(E)-N-[2-[(1S,5R)-3-[2-(methylamino)-2-oxo-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501658
(E)-N-[2-[3-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502118
(E)-N-[2-[(1R,5S)-3-(2-cyclopentyloxy-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502121
(E)-N-[2-[3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501541

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 162501547) is (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(CCc3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is SHTJKPMJJKATIY-ZGKNAGQNSA-N. The full InChI is InChI=1S/C23H26FN3O/c24-19-6-3-17(4-7-19)10-13-27-15-21-20(22(21)16-27)9-12-26-23(28)8-5-18-2-1-11-25-14-18/h1-8,11,14,20-22H,9-10,12-13,15-16H2,(H,26,28)/b8-5+/t20?,21-,22+.
What are the key properties of (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 379.48 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 162501547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).