2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

C21H31FN4O2 — CID 167794031

IUPAC2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESCCN(CC)CC(=O)N1CC2CCC1CN2C(=O)c1ccc(N(C)C)c(F)c1
InChIInChI=1S/C21H31FN4O2/c1-5-24(6-2)14-20(27)25-12-17-9-8-16(25)13-26(17)21(28)15-7-10-19(23(3)4)18(22)11-15/h7,10-11,16-17H,5-6,8-9,12-14H2,1-4H3
InChIKeyTYNJHOZTOMLXFR-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.05
Rot. Bonds6

About 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (PubChem CID 167794031) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
PubChem CID167794031
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESCCN(CC)CC(=O)N1CC2CCC1CN2C(=O)c1ccc(N(C)C)c(F)c1
InChIInChI=1S/C21H31FN4O2/c1-5-24(6-2)14-20(27)25-12-17-9-8-16(25)13-26(17)21(28)15-7-10-19(23(3)4)18(22)11-15/h7,10-11,16-17H,5-6,8-9,12-14H2,1-4H3
InChIKeyTYNJHOZTOMLXFR-UHFFFAOYSA-N
XLogP2.05
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The IUPAC name of 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (CID 167794031) is 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.
What is the SMILES notation for 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The canonical SMILES for 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is CCN(CC)CC(=O)N1CC2CCC1CN2C(=O)c1ccc(N(C)C)c(F)c1.
What is the InChIKey of 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The InChIKey is TYNJHOZTOMLXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-5-24(6-2)14-20(27)25-12-17-9-8-16(25)13-26(17)21(28)15-7-10-19(23(3)4)18(22)11-15/h7,10-11,16-17H,5-6,8-9,12-14H2,1-4H3.
What are the key properties of 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone has a molecular weight of 390.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is sourced from PubChem (CID 167794031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).