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

C27H18FN5O6 — CID 22379595

IUPAC1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone
SMILESO=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1
InChIInChI=1S/C27H18FN5O6/c28-17-5-1-15(2-6-17)20-14-38-23(30-20)16-3-8-19(9-4-16)39-21-10-7-18(13-29-21)33-22(34)11-12-27(33)24(35)31-26(37)32-25(27)36/h1-10,13-14H,11-12H2,(H2,31,32,35,36,37)
InChIKeyLETNOZZGIBJENB-UHFFFAOYSA-N
MW527.47 g/mol
LogP3.57
Rot. Bonds5

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

1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone (PubChem CID 22379595) has the molecular formula C27H18FN5O6 and a molecular weight of 527.47 g/mol. Its IUPAC name is 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[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]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone
PubChem CID22379595
Molecular FormulaC27H18FN5O6
Molecular Weight527.47 g/mol
Exact Mass527.12
IUPAC Name1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone
SMILESO=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1
InChIInChI=1S/C27H18FN5O6/c28-17-5-1-15(2-6-17)20-14-38-23(30-20)16-3-8-19(9-4-16)39-21-10-7-18(13-29-21)33-22(34)11-12-27(33)24(35)31-26(37)32-25(27)36/h1-10,13-14H,11-12H2,(H2,31,32,35,36,37)
InChIKeyLETNOZZGIBJENB-UHFFFAOYSA-N
XLogP3.57
TPSA143.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 53.57
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]-1,7,9-triazaspiro[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]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone (CID 22379595) is 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[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]-1,7,9-triazaspiro[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]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone is O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1.
What is the InChIKey of 1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone?
The InChIKey is LETNOZZGIBJENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN5O6/c28-17-5-1-15(2-6-17)20-14-38-23(30-20)16-3-8-19(9-4-16)39-21-10-7-18(13-29-21)33-22(34)11-12-27(33)24(35)31-26(37)32-25(27)36/h1-10,13-14H,11-12H2,(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]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone?
1-[6-[4-[4-(4-fluorophenyl)-1,3-oxazol-2-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone has a molecular weight of 527.47 g/mol, XLogP of 3.57, 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]-1,7,9-triazaspiro[4.5]decane-2,6,8,10-tetrone is sourced from PubChem (CID 22379595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).