1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione

C26H32FN5O6 — CID 110163359

About 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione

1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 110163359) has the molecular formula C26H32FN5O6 and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
• PubChem CID: 110163359
• Molecular Formula: C26H32FN5O6
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(C)c2cc(CCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(=O)[nH]c3=O)CO4)ccc21
• InChI: InChI=1S/C26H32FN5O6/c1-25(37)15-26(38-14-20(25)32-13-17(27)22(34)28-23(32)35)8-10-31(11-9-26)21(33)7-5-16-4-6-18-19(12-16)30(3)24(36)29(18)2/h4,6,12-13,20,37H,5,7-11,14-15H2,1-3H3,(H,28,34,35)/t20-,25-/m1/s1
• InChIKey: GAQRMZFOBFGHLA-CJFMBICVSA-N
• XLogP: 0.57
• TPSA: 131.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione?

The IUPAC name of 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione (CID 110163359) is 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione.

What is the SMILES notation for 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione?

The canonical SMILES for 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione is Cn1c(=O)n(C)c2cc(CCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(=O)[nH]c3=O)CO4)ccc21.

What is the InChIKey of 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione?

The InChIKey is GAQRMZFOBFGHLA-CJFMBICVSA-N. The full InChI is InChI=1S/C26H32FN5O6/c1-25(37)15-26(38-14-20(25)32-13-17(27)22(34)28-23(32)35)8-10-31(11-9-26)21(33)7-5-16-4-6-18-19(12-16)30(3)24(36)29(18)2/h4,6,12-13,20,37H,5,7-11,14-15H2,1-3H3,(H,28,34,35)/t20-,25-/m1/s1.

What are the key properties of 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione?

1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 529.57 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 110163359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).