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

C26H32FN5O5 — CID 110163365

About 1-[(3R,4R)-9-[3-(1-ethylbenzimidazol-2-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-ethylbenzimidazol-2-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 110163365) has the molecular formula C26H32FN5O5 and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-[(3R,4R)-9-[3-(1-ethylbenzimidazol-2-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-ethylbenzimidazol-2-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
• PubChem CID: 110163365
• Molecular Formula: C26H32FN5O5
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-[(3R,4R)-9-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
• SMILES: CCn1c(CCC(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cc(F)c(=O)[nH]c2=O)CO3)nc2ccccc21
• InChI: InChI=1S/C26H32FN5O5/c1-3-31-19-7-5-4-6-18(19)28-21(31)8-9-22(33)30-12-10-26(11-13-30)16-25(2,36)20(15-37-26)32-14-17(27)23(34)29-24(32)35/h4-7,14,20,36H,3,8-13,15-16H2,1-2H3,(H,29,34,35)/t20-,25-/m1/s1
• InChIKey: OXBCLWUTUQGBDL-CJFMBICVSA-N
• XLogP: 1.75
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-9-[3-(1-ethylbenzimidazol-2-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-ethylbenzimidazol-2-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione (CID 110163365) is 1-[(3R,4R)-9-[3-(1-ethylbenzimidazol-2-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-ethylbenzimidazol-2-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-ethylbenzimidazol-2-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione is CCn1c(CCC(=O)N2CCC3(CC2)C[C@@](C)(O)[C@H](n2cc(F)c(=O)[nH]c2=O)CO3)nc2ccccc21.

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

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

What are the key properties of 1-[(3R,4R)-9-[3-(1-ethylbenzimidazol-2-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-ethylbenzimidazol-2-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 513.57 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-9-[3-(1-ethylbenzimidazol-2-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 110163365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).