7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione

C28H22FN5O5 — CID 22379645

IUPAC7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1
InChIInChI=1S/C28H22FN5O5/c29-19-7-3-17(4-8-19)22-16-38-24(31-22)18-5-10-21(11-6-18)39-23-12-9-20(15-30-23)34-14-2-1-13-28(34)25(35)32-27(37)33-26(28)36/h3-12,15-16H,1-2,13-14H2,(H2,32,33,35,36,37)
InChIKeyQSGPPCMFCVKVFN-UHFFFAOYSA-N
MW527.51 g/mol
LogP4.43
Rot. Bonds5

About 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione

7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione (PubChem CID 22379645) has the molecular formula C28H22FN5O5 and a molecular weight of 527.51 g/mol. Its IUPAC name is 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione.

Molecular Properties

Compound Name7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione
PubChem CID22379645
Molecular FormulaC28H22FN5O5
Molecular Weight527.51 g/mol
Exact Mass527.16
IUPAC Name7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1
InChIInChI=1S/C28H22FN5O5/c29-19-7-3-17(4-8-19)22-16-38-24(31-22)18-5-10-21(11-6-18)39-23-12-9-20(15-30-23)34-14-2-1-13-28(34)25(35)32-27(37)33-26(28)36/h3-12,15-16H,1-2,13-14H2,(H2,32,33,35,36,37)
InChIKeyQSGPPCMFCVKVFN-UHFFFAOYSA-N
XLogP4.43
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.43
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 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione?
The IUPAC name of 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione (CID 22379645) is 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione.
What is the SMILES notation for 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione?
The canonical SMILES for 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione is O=C1NC(=O)C2(CCCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1.
What is the InChIKey of 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione?
The InChIKey is QSGPPCMFCVKVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O5/c29-19-7-3-17(4-8-19)22-16-38-24(31-22)18-5-10-21(11-6-18)39-23-12-9-20(15-30-23)34-14-2-1-13-28(34)25(35)32-27(37)33-26(28)36/h3-12,15-16H,1-2,13-14H2,(H2,32,33,35,36,37).
What are the key properties of 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione?
7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione has a molecular weight of 527.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.5]undecane-1,3,5-trione is sourced from PubChem (CID 22379645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).