3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

C15H12F5N3O2 — CID 2695688

IUPAC3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1N=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H12F5N3O2/c16-8-7(9(17)11(19)12(20)10(8)18)6-21-23-13(24)15(22-14(23)25)4-2-1-3-5-15/h6H,1-5H2,(H,22,25)
InChIKeyQEESWSPRPYQKKJ-UHFFFAOYSA-N
MW361.27 g/mol
LogP2.97
Rot. Bonds2

About 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2695688) has the molecular formula C15H12F5N3O2 and a molecular weight of 361.27 g/mol. Its IUPAC name is 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID2695688
Molecular FormulaC15H12F5N3O2
Molecular Weight361.27 g/mol
Exact Mass361.08
IUPAC Name3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1N=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H12F5N3O2/c16-8-7(9(17)11(19)12(20)10(8)18)6-21-23-13(24)15(22-14(23)25)4-2-1-3-5-15/h6H,1-5H2,(H,22,25)
InChIKeyQEESWSPRPYQKKJ-UHFFFAOYSA-N
XLogP2.97
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2695688) is 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1N=Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is QEESWSPRPYQKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N3O2/c16-8-7(9(17)11(19)12(20)10(8)18)6-21-23-13(24)15(22-14(23)25)4-2-1-3-5-15/h6H,1-5H2,(H,22,25).
What are the key properties of 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 361.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2695688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).