N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide

C22H24FN3O3 — CID 162626717

IUPACN-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(C(=O)c1cncc(F)c1)C[C@H]2O
InChIInChI=1S/C22H24FN3O3/c1-2-19(28)25-11-17-20(14-6-4-3-5-7-14)22(17)13-26(12-18(22)27)21(29)15-8-16(23)10-24-9-15/h3-10,17-18,20,27H,2,11-13H2,1H3,(H,25,28)/t17-,18-,20-,22-/m1/s1
InChIKeyLEVQFCSVZBVLMX-RMEPHLEKSA-N
MW397.45 g/mol
LogP1.96
Rot. Bonds5

About N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide

N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide (PubChem CID 162626717) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide
PubChem CID162626717
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC NameN-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(C(=O)c1cncc(F)c1)C[C@H]2O
InChIInChI=1S/C22H24FN3O3/c1-2-19(28)25-11-17-20(14-6-4-3-5-7-14)22(17)13-26(12-18(22)27)21(29)15-8-16(23)10-24-9-15/h3-10,17-18,20,27H,2,11-13H2,1H3,(H,25,28)/t17-,18-,20-,22-/m1/s1
InChIKeyLEVQFCSVZBVLMX-RMEPHLEKSA-N
XLogP1.96
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyridin-4-ylmethanone
CID 155503199
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone
CID 163306164
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
N-[[(1R,2S,3R,4R)-4-hydroxy-2-phenyl-6-pyrazin-2-yl-6-azaspiro[2.4]heptan-1-yl]methyl]-2-pyrazol-1-ylacetamide
CID 157018408
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
CID 155493428
N-[[(1R,2S,3R,4R)-4-hydroxy-6-(imidazo[1,2-a]pyrimidine-2-carbonyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
CID 162626733
N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide
CID 162637435
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
3-hydroxy-N-[[(1R,2S,3R,4S)-4-hydroxy-6-(6-methylpyrimidin-4-yl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide
CID 157017632
N-[[(1R,2S,3R,4S)-4-hydroxy-6-(2-methoxyacetyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162631251
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile
CID 155509367
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 155508417

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide?
The IUPAC name of N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide (CID 162626717) is N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide.
What is the SMILES notation for N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide?
The canonical SMILES for N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide is CCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(C(=O)c1cncc(F)c1)C[C@H]2O.
What is the InChIKey of N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide?
The InChIKey is LEVQFCSVZBVLMX-RMEPHLEKSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-2-19(28)25-11-17-20(14-6-4-3-5-7-14)22(17)13-26(12-18(22)27)21(29)15-8-16(23)10-24-9-15/h3-10,17-18,20,27H,2,11-13H2,1H3,(H,25,28)/t17-,18-,20-,22-/m1/s1.
What are the key properties of N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide?
N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide has a molecular weight of 397.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,3R,4S)-6-(5-fluoropyridine-3-carbonyl)-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]propanamide is sourced from PubChem (CID 162626717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).