5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione

C20H23FN4O3 — CID 72908243

About 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione

5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione (PubChem CID 72908243) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 72908243
• Molecular Formula: C20H23FN4O3
• Molecular Weight: 386.43 g/mol
• Exact Mass: 386.18
• IUPAC Name: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione
• SMILES: Cn1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccc(F)cc2)C3)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H23FN4O3/c1-23-12-17(18(26)22-20(23)28)19(27)25-10-14-4-7-16(25)11-24(9-14)8-13-2-5-15(21)6-3-13/h2-3,5-6,12,14,16H,4,7-11H2,1H3,(H,22,26,28)/t14-,16+/m0/s1
• InChIKey: WQQNYKLHPCHDSU-GOEBONIOSA-N
• XLogP: 0.95
• TPSA: 78.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.43
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione?

The IUPAC name of 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione (CID 72908243) is 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione?

The canonical SMILES for 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione is Cn1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccc(F)cc2)C3)c(=O)[nH]c1=O.

What is the InChIKey of 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione?

The InChIKey is WQQNYKLHPCHDSU-GOEBONIOSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-23-12-17(18(26)22-20(23)28)19(27)25-10-14-4-7-16(25)11-24(9-14)8-13-2-5-15(21)6-3-13/h2-3,5-6,12,14,16H,4,7-11H2,1H3,(H,22,26,28)/t14-,16+/m0/s1.

What are the key properties of 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione?

5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 386.43 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 72908243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).