8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione

C21H15FIN5O3 — CID 166081113

IUPAC8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione
SMILESNc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)nc(=O)oc23)c1
InChIInChI=1S/C21H15FIN5O3/c22-14-9-11(23)4-7-15(14)25-19-16-18(31-21(30)26-19)17(10-2-1-3-12(24)8-10)27-28(20(16)29)13-5-6-13/h1-4,7-9,13H,5-6,24H2,(H,25,26,30)
InChIKeyUGMUQDDBRLEXGX-UHFFFAOYSA-N
MW531.29 g/mol
LogP3.82
Rot. Bonds4

About 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione

8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione (PubChem CID 166081113) has the molecular formula C21H15FIN5O3 and a molecular weight of 531.29 g/mol. Its IUPAC name is 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione.

Molecular Properties

Compound Name8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione
PubChem CID166081113
Molecular FormulaC21H15FIN5O3
Molecular Weight531.29 g/mol
Exact Mass531.02
IUPAC Name8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione
SMILESNc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)nc(=O)oc23)c1
InChIInChI=1S/C21H15FIN5O3/c22-14-9-11(23)4-7-15(14)25-19-16-18(31-21(30)26-19)17(10-2-1-3-12(24)8-10)27-28(20(16)29)13-5-6-13/h1-4,7-9,13H,5-6,24H2,(H,25,26,30)
InChIKeyUGMUQDDBRLEXGX-UHFFFAOYSA-N
XLogP3.82
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.29
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione?
The IUPAC name of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione (CID 166081113) is 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione.
What is the SMILES notation for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione?
The canonical SMILES for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione is Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)nc(=O)oc23)c1.
What is the InChIKey of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione?
The InChIKey is UGMUQDDBRLEXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FIN5O3/c22-14-9-11(23)4-7-15(14)25-19-16-18(31-21(30)26-19)17(10-2-1-3-12(24)8-10)27-28(20(16)29)13-5-6-13/h1-4,7-9,13H,5-6,24H2,(H,25,26,30).
What are the key properties of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione?
8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione has a molecular weight of 531.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)pyridazino[4,5-e][1,3]oxazine-2,5-dione is sourced from PubChem (CID 166081113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).