5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione

C26H32FN5O5 — CID 110163366

About 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2,5,6-trimethylbenzimidazol-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-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (PubChem CID 110163366) 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-(2,5,6-trimethylbenzimidazol-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-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
• PubChem CID: 110163366
• 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-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
• SMILES: Cc1cc2nc(C)n(CC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(=O)[nH]c3=O)CO4)c2cc1C
• InChI: InChI=1S/C26H32FN5O5/c1-15-9-19-20(10-16(15)2)31(17(3)28-19)12-22(33)30-7-5-26(6-8-30)14-25(4,36)21(13-37-26)32-11-18(27)23(34)29-24(32)35/h9-11,21,36H,5-8,12-14H2,1-4H3,(H,29,34,35)/t21-,25-/m1/s1
• InChIKey: OULZSNBYCCPLPD-PXDATVDWSA-N
• XLogP: 1.72
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	1.72
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-(2,5,6-trimethylbenzimidazol-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-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (CID 110163366) is 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2,5,6-trimethylbenzimidazol-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-(2,5,6-trimethylbenzimidazol-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-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is Cc1cc2nc(C)n(CC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(=O)[nH]c3=O)CO4)c2cc1C.

What is the InChIKey of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

The InChIKey is OULZSNBYCCPLPD-PXDATVDWSA-N. The full InChI is InChI=1S/C26H32FN5O5/c1-15-9-19-20(10-16(15)2)31(17(3)28-19)12-22(33)30-7-5-26(6-8-30)14-25(4,36)21(13-37-26)32-11-18(27)23(34)29-24(32)35/h9-11,21,36H,5-8,12-14H2,1-4H3,(H,29,34,35)/t21-,25-/m1/s1.

What are the key properties of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[2-(2,5,6-trimethylbenzimidazol-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-(2,5,6-trimethylbenzimidazol-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 1.72, 3 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-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).