(1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane

C16H21FN2 — CID 74250487

IUPAC(1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESFc1ccc(/C=C/CN2C[C@@H]3CC[C@H]2CNC3)cc1
InChIInChI=1S/C16H21FN2/c17-15-6-3-13(4-7-15)2-1-9-19-12-14-5-8-16(19)11-18-10-14/h1-4,6-7,14,16,18H,5,8-12H2/b2-1+/t14-,16+/m1/s1
InChIKeyRUXHYIMYNVBEOM-CDDNYBJESA-N
MW260.36 g/mol
LogP2.52
Rot. Bonds3

About (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 74250487) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID74250487
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name(1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESFc1ccc(/C=C/CN2C[C@@H]3CC[C@H]2CNC3)cc1
InChIInChI=1S/C16H21FN2/c17-15-6-3-13(4-7-15)2-1-9-19-12-14-5-8-16(19)11-18-10-14/h1-4,6-7,14,16,18H,5,8-12H2/b2-1+/t14-,16+/m1/s1
InChIKeyRUXHYIMYNVBEOM-CDDNYBJESA-N
XLogP2.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane (CID 74250487) is (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane is Fc1ccc(/C=C/CN2C[C@@H]3CC[C@H]2CNC3)cc1.
What is the InChIKey of (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is RUXHYIMYNVBEOM-CDDNYBJESA-N. The full InChI is InChI=1S/C16H21FN2/c17-15-6-3-13(4-7-15)2-1-9-19-12-14-5-8-16(19)11-18-10-14/h1-4,6-7,14,16,18H,5,8-12H2/b2-1+/t14-,16+/m1/s1.
What are the key properties of (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 260.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 74250487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).