(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C22H24FN3O — CID 91939944

IUPAC(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(CC=Cc3ccc(F)cc3)C2)N1Cc1ccccn1
InChIInChI=1S/C22H24FN3O/c23-19-9-6-17(7-10-19)4-3-13-25-14-18-8-11-21(16-25)26(22(18)27)15-20-5-1-2-12-24-20/h1-7,9-10,12,18,21H,8,11,13-16H2/t18-,21+/m0/s1
InChIKeyDHTYBHDWNWKIDV-GHTZIAJQSA-N
MW365.45 g/mol
LogP3.36
Rot. Bonds5

About (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 91939944) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID91939944
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(CC=Cc3ccc(F)cc3)C2)N1Cc1ccccn1
InChIInChI=1S/C22H24FN3O/c23-19-9-6-17(7-10-19)4-3-13-25-14-18-8-11-21(16-25)26(22(18)27)15-20-5-1-2-12-24-20/h1-7,9-10,12,18,21H,8,11,13-16H2/t18-,21+/m0/s1
InChIKeyDHTYBHDWNWKIDV-GHTZIAJQSA-N
XLogP3.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 91939944) is (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(CC=Cc3ccc(F)cc3)C2)N1Cc1ccccn1.
What is the InChIKey of (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is DHTYBHDWNWKIDV-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-19-9-6-17(7-10-19)4-3-13-25-14-18-8-11-21(16-25)26(22(18)27)15-20-5-1-2-12-24-20/h1-7,9-10,12,18,21H,8,11,13-16H2/t18-,21+/m0/s1.
What are the key properties of (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 365.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(4-fluorophenyl)prop-2-enyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 91939944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).