1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

C26H19FN6O5 — CID 22379614

IUPAC1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)no4)cc3)nc2)C(=O)N1
InChIInChI=1S/C26H19FN6O5/c27-17-4-1-3-16(13-17)21-29-22(38-32-21)15-5-8-19(9-6-15)37-20-10-7-18(14-28-20)33-12-2-11-26(33)23(34)30-25(36)31-24(26)35/h1,3-10,13-14H,2,11-12H2,(H2,30,31,34,35,36)
InChIKeyBQCGMAFBRPWOMJ-UHFFFAOYSA-N
MW514.47 g/mol
LogP3.43
Rot. Bonds5

About 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 22379614) has the molecular formula C26H19FN6O5 and a molecular weight of 514.47 g/mol. Its IUPAC name is 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
PubChem CID22379614
Molecular FormulaC26H19FN6O5
Molecular Weight514.47 g/mol
Exact Mass514.14
IUPAC Name1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)no4)cc3)nc2)C(=O)N1
InChIInChI=1S/C26H19FN6O5/c27-17-4-1-3-16(13-17)21-29-22(38-32-21)15-5-8-19(9-6-15)37-20-10-7-18(14-28-20)33-12-2-11-26(33)23(34)30-25(36)31-24(26)35/h1,3-10,13-14H,2,11-12H2,(H2,30,31,34,35,36)
InChIKeyBQCGMAFBRPWOMJ-UHFFFAOYSA-N
XLogP3.43
TPSA139.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 22379614) is 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)no4)cc3)nc2)C(=O)N1.
What is the InChIKey of 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is BQCGMAFBRPWOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O5/c27-17-4-1-3-16(13-17)21-29-22(38-32-21)15-5-8-19(9-6-15)37-20-10-7-18(14-28-20)33-12-2-11-26(33)23(34)30-25(36)31-24(26)35/h1,3-10,13-14H,2,11-12H2,(H2,30,31,34,35,36).
What are the key properties of 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 514.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 22379614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).