1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone

C27H19FN6O6 — CID 22379650

IUPAC1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone
SMILESCN1CC2(C(=O)NC(=O)NC2=O)N(c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C1=O
InChIInChI=1S/C27H19FN6O6/c1-33-14-27(23(35)31-25(37)32-24(27)36)34(26(33)38)18-8-11-21(29-12-18)40-19-9-4-16(5-10-19)22-30-20(13-39-22)15-2-6-17(28)7-3-15/h2-13H,14H2,1H3,(H2,31,32,35,36,37)
InChIKeyOSVRVMCDXZUSDS-UHFFFAOYSA-N
MW542.48 g/mol
LogP3.31
Rot. Bonds5

About 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone

1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone (PubChem CID 22379650) has the molecular formula C27H19FN6O6 and a molecular weight of 542.48 g/mol. Its IUPAC name is 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone.

Molecular Properties

Compound Name1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone
PubChem CID22379650
Molecular FormulaC27H19FN6O6
Molecular Weight542.48 g/mol
Exact Mass542.14
IUPAC Name1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone
SMILESCN1CC2(C(=O)NC(=O)NC2=O)N(c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C1=O
InChIInChI=1S/C27H19FN6O6/c1-33-14-27(23(35)31-25(37)32-24(27)36)34(26(33)38)18-8-11-21(29-12-18)40-19-9-4-16(5-10-19)22-30-20(13-39-22)15-2-6-17(28)7-3-15/h2-13H,14H2,1H3,(H2,31,32,35,36,37)
InChIKeyOSVRVMCDXZUSDS-UHFFFAOYSA-N
XLogP3.31
TPSA146.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.31
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-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone?
The IUPAC name of 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone (CID 22379650) is 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone.
What is the SMILES notation for 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone?
The canonical SMILES for 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone is CN1CC2(C(=O)NC(=O)NC2=O)N(c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C1=O.
What is the InChIKey of 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone?
The InChIKey is OSVRVMCDXZUSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6O6/c1-33-14-27(23(35)31-25(37)32-24(27)36)34(26(33)38)18-8-11-21(29-12-18)40-19-9-4-16(5-10-19)22-30-20(13-39-22)15-2-6-17(28)7-3-15/h2-13H,14H2,1H3,(H2,31,32,35,36,37).
What are the key properties of 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone?
1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone has a molecular weight of 542.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-3-methyl-1,3,7,9-tetrazaspiro[4.5]decane-2,6,8,10-tetrone is sourced from PubChem (CID 22379650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).