4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C19H20FN7O4 — CID 137297315

IUPAC4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESO=C1NC(=O)C2(CCC(Nc3nonc3/C(=N\C3Cc4ccc(F)cc43)NO)CC2)N1
InChIInChI=1S/C19H20FN7O4/c20-10-2-1-9-7-13(12(9)8-10)22-15(25-30)14-16(27-31-26-14)21-11-3-5-19(6-4-11)17(28)23-18(29)24-19/h1-2,8,11,13,30H,3-7H2,(H,21,27)(H,22,25)(H2,23,24,28,29)
InChIKeyUPPAOJAPCSBLMR-UHFFFAOYSA-N
MW429.41 g/mol
LogP1.16
Rot. Bonds4

About 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137297315) has the molecular formula C19H20FN7O4 and a molecular weight of 429.41 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137297315
Molecular FormulaC19H20FN7O4
Molecular Weight429.41 g/mol
Exact Mass429.16
IUPAC Name4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESO=C1NC(=O)C2(CCC(Nc3nonc3/C(=N\C3Cc4ccc(F)cc43)NO)CC2)N1
InChIInChI=1S/C19H20FN7O4/c20-10-2-1-9-7-13(12(9)8-10)22-15(25-30)14-16(27-31-26-14)21-11-3-5-19(6-4-11)17(28)23-18(29)24-19/h1-2,8,11,13,30H,3-7H2,(H,21,27)(H,22,25)(H2,23,24,28,29)
InChIKeyUPPAOJAPCSBLMR-UHFFFAOYSA-N
XLogP1.16
TPSA153.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137297315) is 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is O=C1NC(=O)C2(CCC(Nc3nonc3/C(=N\C3Cc4ccc(F)cc43)NO)CC2)N1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is UPPAOJAPCSBLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O4/c20-10-2-1-9-7-13(12(9)8-10)22-15(25-30)14-16(27-31-26-14)21-11-3-5-19(6-4-11)17(28)23-18(29)24-19/h1-2,8,11,13,30H,3-7H2,(H,21,27)(H,22,25)(H2,23,24,28,29).
What are the key properties of 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 429.41 g/mol, XLogP of 1.16, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)amino]-N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137297315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).