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

C24H28FN5O5 — CID 110163356

IUPAC1-[(3R,4R)-9-[3-(benzimidazol-1-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
SMILESC[C@@]1(O)CC2(CCN(C(=O)CCn3cnc4ccccc43)CC2)OC[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C24H28FN5O5/c1-23(34)14-24(35-13-19(23)30-12-16(25)21(32)27-22(30)33)7-10-28(11-8-24)20(31)6-9-29-15-26-17-4-2-3-5-18(17)29/h2-5,12,15,19,34H,6-11,13-14H2,1H3,(H,27,32,33)/t19-,23-/m1/s1
InChIKeyVAOKEQHIKZPYEQ-AUSIDOKSSA-N
MW485.52 g/mol
LogP1.19
Rot. Bonds4

About 1-[(3R,4R)-9-[3-(benzimidazol-1-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-(benzimidazol-1-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 110163356) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is 1-[(3R,4R)-9-[3-(benzimidazol-1-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-9-[3-(benzimidazol-1-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID110163356
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC Name1-[(3R,4R)-9-[3-(benzimidazol-1-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
SMILESC[C@@]1(O)CC2(CCN(C(=O)CCn3cnc4ccccc43)CC2)OC[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C24H28FN5O5/c1-23(34)14-24(35-13-19(23)30-12-16(25)21(32)27-22(30)33)7-10-28(11-8-24)20(31)6-9-29-15-26-17-4-2-3-5-18(17)29/h2-5,12,15,19,34H,6-11,13-14H2,1H3,(H,27,32,33)/t19-,23-/m1/s1
InChIKeyVAOKEQHIKZPYEQ-AUSIDOKSSA-N
XLogP1.19
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-9-[3-(benzimidazol-1-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-(benzimidazol-1-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione (CID 110163356) is 1-[(3R,4R)-9-[3-(benzimidazol-1-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-(benzimidazol-1-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-(benzimidazol-1-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione is C[C@@]1(O)CC2(CCN(C(=O)CCn3cnc4ccccc43)CC2)OC[C@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,4R)-9-[3-(benzimidazol-1-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is VAOKEQHIKZPYEQ-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-23(34)14-24(35-13-19(23)30-12-16(25)21(32)27-22(30)33)7-10-28(11-8-24)20(31)6-9-29-15-26-17-4-2-3-5-18(17)29/h2-5,12,15,19,34H,6-11,13-14H2,1H3,(H,27,32,33)/t19-,23-/m1/s1.
What are the key properties of 1-[(3R,4R)-9-[3-(benzimidazol-1-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-(benzimidazol-1-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 485.52 g/mol, XLogP of 1.19, 4 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-(benzimidazol-1-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 110163356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).