3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H25FN4O3 — CID 166619348

IUPAC3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)N(Cc2ccccc2F)C(=O)C12CCN(c1ncco1)CC2
InChIInChI=1S/C21H25FN4O3/c1-15(2)13-26-20(28)25(14-16-5-3-4-6-17(16)22)18(27)21(26)7-10-24(11-8-21)19-23-9-12-29-19/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3
InChIKeySZGPVIBDXYZKCW-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.27
Rot. Bonds5

About 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166619348) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID166619348
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)N(Cc2ccccc2F)C(=O)C12CCN(c1ncco1)CC2
InChIInChI=1S/C21H25FN4O3/c1-15(2)13-26-20(28)25(14-16-5-3-4-6-17(16)22)18(27)21(26)7-10-24(11-8-21)19-23-9-12-29-19/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3
InChIKeySZGPVIBDXYZKCW-UHFFFAOYSA-N
XLogP3.27
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140044
2-[6-(2-Fluoro-6-methylphenyl)-1,4-diazabicyclo[3.2.1]octan-4-yl]-1,3-oxazole
CID 69634016
N-[(2-fluorophenyl)methyl]-5-methyl-N-(1,3-oxazol-2-yl)-2H-pyrrole-3-carboxamide
CID 147039970
4-amino-5,5,5-trifluoro-N-[(2-fluorophenyl)methyl]-2-imino-N-(1,3-oxazol-2-yl)pent-3-enamide
CID 149532321
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(1,3-oxazol-2-yl)piperidin-4-yl]methanone
CID 154023625
4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138649
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569355
1-[(4-Fluorophenyl)methyl]-3-[[6-(2-methylpropoxy)pyrazin-2-yl]amino]pyrrolidin-2-one
CID 133510128
2-(2,4-difluorophenyl)-N-[rel-(3R,4S)-3-ethyl-1-(1,3-oxazol-2-yl)-4-piperidinyl]acetamide
CID 166615685
1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 49786122
(2R)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095256
(2S)-1-benzyl-N-[4-[methyl(1,3-oxazol-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095406

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166619348) is 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CN1C(=O)N(Cc2ccccc2F)C(=O)C12CCN(c1ncco1)CC2.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SZGPVIBDXYZKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-15(2)13-26-20(28)25(14-16-5-3-4-6-17(16)22)18(27)21(26)7-10-24(11-8-21)19-23-9-12-29-19/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 400.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1-(2-methylpropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166619348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).