5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione

C26H32FN5O5 — CID 110163372

About 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione

5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (PubChem CID 110163372) has the molecular formula C26H32FN5O5 and a molecular weight of 513.57 g/mol. Its IUPAC name is 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
• PubChem CID: 110163372
• Molecular Formula: C26H32FN5O5
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.24
• IUPAC Name: 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
• SMILES: CC(C)c1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cc(F)c(=O)[nH]c1=O)CO2
• InChI: InChI=1S/C26H32FN5O5/c1-16(2)22-28-18-6-4-5-7-19(18)31(22)13-21(33)30-10-8-26(9-11-30)15-25(3,36)20(14-37-26)32-12-17(27)23(34)29-24(32)35/h4-7,12,16,20,36H,8-11,13-15H2,1-3H3,(H,29,34,35)/t20-,25-/m1/s1
• InChIKey: RMVHIZPQUWYEID-CJFMBICVSA-N
• XLogP: 1.92
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (CID 110163372) is 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is CC(C)c1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cc(F)c(=O)[nH]c1=O)CO2.

What is the InChIKey of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

The InChIKey is RMVHIZPQUWYEID-CJFMBICVSA-N. The full InChI is InChI=1S/C26H32FN5O5/c1-16(2)22-28-18-6-4-5-7-19(18)31(22)13-21(33)30-10-8-26(9-11-30)15-25(3,36)20(14-37-26)32-12-17(27)23(34)29-24(32)35/h4-7,12,16,20,36H,8-11,13-15H2,1-3H3,(H,29,34,35)/t20-,25-/m1/s1.

What are the key properties of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione has a molecular weight of 513.57 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2-propan-2-ylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).