4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline

C21H23FN4O2 — CID 118482854

IUPAC4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline
SMILESCC1(C)COc2c(Oc3ccc(N)cc3)ccnc2N1.Nc1ccc(F)cc1
InChIInChI=1S/C15H17N3O2.C6H6FN/c1-15(2)9-19-13-12(7-8-17-14(13)18-15)20-11-5-3-10(16)4-6-11;7-5-1-3-6(8)4-2-5/h3-8H,9,16H2,1-2H3,(H,17,18);1-4H,8H2
InChIKeyZYAPHMXICCNVGH-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.45
Rot. Bonds2

About 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline

4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline (PubChem CID 118482854) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline
PubChem CID118482854
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline
SMILESCC1(C)COc2c(Oc3ccc(N)cc3)ccnc2N1.Nc1ccc(F)cc1
InChIInChI=1S/C15H17N3O2.C6H6FN/c1-15(2)9-19-13-12(7-8-17-14(13)18-15)20-11-5-3-10(16)4-6-11;7-5-1-3-6(8)4-2-5/h3-8H,9,16H2,1-2H3,(H,17,18);1-4H,8H2
InChIKeyZYAPHMXICCNVGH-UHFFFAOYSA-N
XLogP4.45
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline?
The IUPAC name of 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline (CID 118482854) is 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline.
What is the SMILES notation for 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline?
The canonical SMILES for 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline is CC1(C)COc2c(Oc3ccc(N)cc3)ccnc2N1.Nc1ccc(F)cc1.
What is the InChIKey of 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline?
The InChIKey is ZYAPHMXICCNVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C6H6FN/c1-15(2)9-19-13-12(7-8-17-14(13)18-15)20-11-5-3-10(16)4-6-11;7-5-1-3-6(8)4-2-5/h3-8H,9,16H2,1-2H3,(H,17,18);1-4H,8H2.
What are the key properties of 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline?
4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline has a molecular weight of 382.44 g/mol, XLogP of 4.45, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline is sourced from PubChem (CID 118482854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).