2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C21H29FN2O3 — CID 167962899

IUPAC2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCc1ccc(C(C)C)c(C(=O)N2C3CCC2CN(C(=O)COCCF)C3)c1
InChIInChI=1S/C21H29FN2O3/c1-14(2)18-7-4-15(3)10-19(18)21(26)24-16-5-6-17(24)12-23(11-16)20(25)13-27-9-8-22/h4,7,10,14,16-17H,5-6,8-9,11-13H2,1-3H3
InChIKeyVVIYZFBGQZUZCT-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.92
Rot. Bonds6

About 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 167962899) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID167962899
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCc1ccc(C(C)C)c(C(=O)N2C3CCC2CN(C(=O)COCCF)C3)c1
InChIInChI=1S/C21H29FN2O3/c1-14(2)18-7-4-15(3)10-19(18)21(26)24-16-5-6-17(24)12-23(11-16)20(25)13-27-9-8-22/h4,7,10,14,16-17H,5-6,8-9,11-13H2,1-3H3
InChIKeyVVIYZFBGQZUZCT-UHFFFAOYSA-N
XLogP2.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 167962899) is 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is Cc1ccc(C(C)C)c(C(=O)N2C3CCC2CN(C(=O)COCCF)C3)c1.
What is the InChIKey of 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is VVIYZFBGQZUZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-14(2)18-7-4-15(3)10-19(18)21(26)24-16-5-6-17(24)12-23(11-16)20(25)13-27-9-8-22/h4,7,10,14,16-17H,5-6,8-9,11-13H2,1-3H3.
What are the key properties of 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 376.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethoxy)-1-[8-(5-methyl-2-propan-2-ylbenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 167962899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).