7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.6]dodecane-1,3,5-trione

C29H24FN5O5 — CID 22379596

IUPAC7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.6]dodecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1
InChIInChI=1S/C29H24FN5O5/c30-20-8-4-18(5-9-20)23-17-39-25(32-23)19-6-11-22(12-7-19)40-24-13-10-21(16-31-24)35-15-3-1-2-14-29(35)26(36)33-28(38)34-27(29)37/h4-13,16-17H,1-3,14-15H2,(H2,33,34,36,37,38)
InChIKeyJNIRLYBSAQCDIV-UHFFFAOYSA-N
MW541.54 g/mol
LogP4.82
Rot. Bonds5

About 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.6]dodecane-1,3,5-trione

7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.6]dodecane-1,3,5-trione (PubChem CID 22379596) has the molecular formula C29H24FN5O5 and a molecular weight of 541.54 g/mol. Its IUPAC name is 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.6]dodecane-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[5.6]dodecane-1,3,5-trione
PubChem CID22379596
Molecular FormulaC29H24FN5O5
Molecular Weight541.54 g/mol
Exact Mass541.18
IUPAC Name7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.6]dodecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1
InChIInChI=1S/C29H24FN5O5/c30-20-8-4-18(5-9-20)23-17-39-25(32-23)19-6-11-22(12-7-19)40-24-13-10-21(16-31-24)35-15-3-1-2-14-29(35)26(36)33-28(38)34-27(29)37/h4-13,16-17H,1-3,14-15H2,(H2,33,34,36,37,38)
InChIKeyJNIRLYBSAQCDIV-UHFFFAOYSA-N
XLogP4.82
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.54
LogP ≤ 54.82
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[5.6]dodecane-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[5.6]dodecane-1,3,5-trione (CID 22379596) is 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.6]dodecane-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[5.6]dodecane-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[5.6]dodecane-1,3,5-trione is O=C1NC(=O)C2(CCCCCN2c2ccc(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[5.6]dodecane-1,3,5-trione?
The InChIKey is JNIRLYBSAQCDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O5/c30-20-8-4-18(5-9-20)23-17-39-25(32-23)19-6-11-22(12-7-19)40-24-13-10-21(16-31-24)35-15-3-1-2-14-29(35)26(36)33-28(38)34-27(29)37/h4-13,16-17H,1-3,14-15H2,(H2,33,34,36,37,38).
What are the key properties of 7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.6]dodecane-1,3,5-trione?
7-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-2,4,7-triazaspiro[5.6]dodecane-1,3,5-trione has a molecular weight of 541.54 g/mol, XLogP of 4.82, 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[5.6]dodecane-1,3,5-trione is sourced from PubChem (CID 22379596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).