N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide

C20H23FN6O5 — CID 87542207

IUPACN-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
SMILESO=CNc1cn(C[C@@H]2CN(c3ccc(N4CCC5(CC4)OCCO5)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C20H23FN6O5/c21-16-9-14(1-2-17(16)25-5-3-20(4-6-25)30-7-8-31-20)27-11-15(32-19(27)29)10-26-12-18(22-13-28)23-24-26/h1-2,9,12-13,15H,3-8,10-11H2,(H,22,28)/t15-/m1/s1
InChIKeyJOGZQMXWZKASBB-OAHLLOKOSA-N
MW446.44 g/mol
LogP1.35
Rot. Bonds6

About N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide

N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide (PubChem CID 87542207) has the molecular formula C20H23FN6O5 and a molecular weight of 446.44 g/mol. Its IUPAC name is N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide.

Molecular Properties

Compound NameN-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
PubChem CID87542207
Molecular FormulaC20H23FN6O5
Molecular Weight446.44 g/mol
Exact Mass446.17
IUPAC NameN-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
SMILESO=CNc1cn(C[C@@H]2CN(c3ccc(N4CCC5(CC4)OCCO5)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C20H23FN6O5/c21-16-9-14(1-2-17(16)25-5-3-20(4-6-25)30-7-8-31-20)27-11-15(32-19(27)29)10-26-12-18(22-13-28)23-24-26/h1-2,9,12-13,15H,3-8,10-11H2,(H,22,28)/t15-/m1/s1
InChIKeyJOGZQMXWZKASBB-OAHLLOKOSA-N
XLogP1.35
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[[(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxamide
CID 59363273
N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
CID 87781129
(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10179280
(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-[(5-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 70883889
[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate
CID 143058308
1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
CID 69315415
1-[[(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
CID 59754052
(5R)-3-[3-fluoro-4-(2-oxo-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126484471
[(5R)-3-[4-(6,6-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 59754043
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107
3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 135148294
(5R)-3-(3-fluoro-4-methylphenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 148664215

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide?
The IUPAC name of N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide (CID 87542207) is N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide.
What is the SMILES notation for N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide?
The canonical SMILES for N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide is O=CNc1cn(C[C@@H]2CN(c3ccc(N4CCC5(CC4)OCCO5)c(F)c3)C(=O)O2)nn1.
What is the InChIKey of N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide?
The InChIKey is JOGZQMXWZKASBB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23FN6O5/c21-16-9-14(1-2-17(16)25-5-3-20(4-6-25)30-7-8-31-20)27-11-15(32-19(27)29)10-26-12-18(22-13-28)23-24-26/h1-2,9,12-13,15H,3-8,10-11H2,(H,22,28)/t15-/m1/s1.
What are the key properties of N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide?
N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide has a molecular weight of 446.44 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide is sourced from PubChem (CID 87542207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).