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

C27H20FN5O5 — CID 22379555

IUPAC1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4cc(-c5ccc(F)cc5)on4)cc3)nc2)C(=O)N1
InChIInChI=1S/C27H20FN5O5/c28-18-6-2-17(3-7-18)22-14-21(32-38-22)16-4-9-20(10-5-16)37-23-11-8-19(15-29-23)33-13-1-12-27(33)24(34)30-26(36)31-25(27)35/h2-11,14-15H,1,12-13H2,(H2,30,31,34,35,36)
InChIKeyDWTLJLZHFLHPJE-UHFFFAOYSA-N
MW513.49 g/mol
LogP4.04
Rot. Bonds5

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

1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 22379555) has the molecular formula C27H20FN5O5 and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
PubChem CID22379555
Molecular FormulaC27H20FN5O5
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC Name1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4cc(-c5ccc(F)cc5)on4)cc3)nc2)C(=O)N1
InChIInChI=1S/C27H20FN5O5/c28-18-6-2-17(3-7-18)22-14-21(32-38-22)16-4-9-20(10-5-16)37-23-11-8-19(15-29-23)33-13-1-12-27(33)24(34)30-26(36)31-25(27)35/h2-11,14-15H,1,12-13H2,(H2,30,31,34,35,36)
InChIKeyDWTLJLZHFLHPJE-UHFFFAOYSA-N
XLogP4.04
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 22379555) is 1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4cc(-c5ccc(F)cc5)on4)cc3)nc2)C(=O)N1.
What is the InChIKey of 1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is DWTLJLZHFLHPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O5/c28-18-6-2-17(3-7-18)22-14-21(32-38-22)16-4-9-20(10-5-16)37-23-11-8-19(15-29-23)33-13-1-12-27(33)24(34)30-26(36)31-25(27)35/h2-11,14-15H,1,12-13H2,(H2,30,31,34,35,36).
What are the key properties of 1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 513.49 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 22379555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).