(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C16H19FN2O — CID 72696639

IUPAC(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C16H19FN2O/c17-15-4-1-12(2-5-15)3-6-16(20)19-10-13-7-14(11-19)9-18-8-13/h1-6,13-14,18H,7-11H2/b6-3+/t13-,14+
InChIKeyHIRPPYHMYPZUTB-CLRNVONRSA-N
MW274.34 g/mol
LogP1.91
Rot. Bonds2

About (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 72696639) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID72696639
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C16H19FN2O/c17-15-4-1-12(2-5-15)3-6-16(20)19-10-13-7-14(11-19)9-18-8-13/h1-6,13-14,18H,7-11H2/b6-3+/t13-,14+
InChIKeyHIRPPYHMYPZUTB-CLRNVONRSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.91
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)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 72696639) is (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is HIRPPYHMYPZUTB-CLRNVONRSA-N. The full InChI is InChI=1S/C16H19FN2O/c17-15-4-1-12(2-5-15)3-6-16(20)19-10-13-7-14(11-19)9-18-8-13/h1-6,13-14,18H,7-11H2/b6-3+/t13-,14+.
What are the key properties of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 274.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 72696639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).