(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

C21H22FN3O — CID 162502119

IUPAC(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCC1C2CN(c3cccc(F)c3)CC12
InChIInChI=1S/C21H22FN3O/c22-16-4-1-5-17(11-16)25-13-19-18(20(19)14-25)8-10-24-21(26)7-6-15-3-2-9-23-12-15/h1-7,9,11-12,18-20H,8,10,13-14H2,(H,24,26)/b7-6+
InChIKeyYNTPFZOAJNCFID-VOTSOKGWSA-N
MW351.42 g/mol
LogP3.12
Rot. Bonds6

About (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 162502119) has the molecular formula C21H22FN3O and a molecular weight of 351.42 g/mol. Its IUPAC name is (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID162502119
Molecular FormulaC21H22FN3O
Molecular Weight351.42 g/mol
Exact Mass351.17
IUPAC Name(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCC1C2CN(c3cccc(F)c3)CC12
InChIInChI=1S/C21H22FN3O/c22-16-4-1-5-17(11-16)25-13-19-18(20(19)14-25)8-10-24-21(26)7-6-15-3-2-9-23-12-15/h1-7,9,11-12,18-20H,8,10,13-14H2,(H,24,26)/b7-6+
InChIKeyYNTPFZOAJNCFID-VOTSOKGWSA-N
XLogP3.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-[3-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502118
(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)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501692
(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
(E)-N-[2-(3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501818
(E)-N-[2-[3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501822
(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-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502071
(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
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 162502119) is (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCC1C2CN(c3cccc(F)c3)CC12.
What is the InChIKey of (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is YNTPFZOAJNCFID-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H22FN3O/c22-16-4-1-5-17(11-16)25-13-19-18(20(19)14-25)8-10-24-21(26)7-6-15-3-2-9-23-12-15/h1-7,9,11-12,18-20H,8,10,13-14H2,(H,24,26)/b7-6+.
What are the key properties of (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 351.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 162502119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).