(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide

C22H23FN2O — CID 162657572

IUPAC(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1F)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C22H23FN2O/c23-20-9-5-4-8-19(20)10-11-21(26)24-16-22-12-18(13-22)15-25(22)14-17-6-2-1-3-7-17/h1-11,18H,12-16H2,(H,24,26)/b11-10+
InChIKeyIGRXZFRQGBCZKT-ZHACJKMWSA-N
MW350.44 g/mol
LogP3.62
Rot. Bonds6

About (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide

(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 162657572) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID162657572
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1F)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C22H23FN2O/c23-20-9-5-4-8-19(20)10-11-21(26)24-16-22-12-18(13-22)15-25(22)14-17-6-2-1-3-7-17/h1-11,18H,12-16H2,(H,24,26)/b11-10+
InChIKeyIGRXZFRQGBCZKT-ZHACJKMWSA-N
XLogP3.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide (CID 162657572) is (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1F)NCC12CC(CN1Cc1ccccc1)C2.
What is the InChIKey of (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is IGRXZFRQGBCZKT-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23FN2O/c23-20-9-5-4-8-19(20)10-11-21(26)24-16-22-12-18(13-22)15-25(22)14-17-6-2-1-3-7-17/h1-11,18H,12-16H2,(H,24,26)/b11-10+.
What are the key properties of (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide?
(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 350.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 162657572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).