5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione

C25H30FN5O6 — CID 110163363

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

5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (PubChem CID 110163363) has the molecular formula C25H30FN5O6 and a molecular weight of 515.54 g/mol. Its IUPAC name is 5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
• PubChem CID: 110163363
• Molecular Formula: C25H30FN5O6
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.22
• IUPAC Name: 5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
• SMILES: COCCn1cnc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(=O)[nH]c3=O)CO4)ccc21
• InChI: InChI=1S/C25H30FN5O6/c1-24(35)14-25(37-13-20(24)31-12-17(26)21(32)28-23(31)34)5-7-29(8-6-25)22(33)16-3-4-19-18(11-16)27-15-30(19)9-10-36-2/h3-4,11-12,15,20,35H,5-10,13-14H2,1-2H3,(H,28,32,34)/t20-,24-/m1/s1
• InChIKey: QLNYWVJYULIUAT-HYBUGGRVSA-N
• XLogP: 1.06
• TPSA: 131.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (CID 110163363) is 5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-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-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is COCCn1cnc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(=O)[nH]c3=O)CO4)ccc21.

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

The InChIKey is QLNYWVJYULIUAT-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H30FN5O6/c1-24(35)14-25(37-13-20(24)31-12-17(26)21(32)28-23(31)34)5-7-29(8-6-25)22(33)16-3-4-19-18(11-16)27-15-30(19)9-10-36-2/h3-4,11-12,15,20,35H,5-10,13-14H2,1-2H3,(H,28,32,34)/t20-,24-/m1/s1.

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

5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione has a molecular weight of 515.54 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).