7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one

C18H17FN2O2 — CID 66790752

IUPAC7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESC=Cc1cc(N)cc2c1N(c1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C18H17FN2O2/c1-4-11-9-13(20)10-15-16(11)21(17(22)18(2,3)23-15)14-7-5-12(19)6-8-14/h4-10H,1,20H2,2-3H3
InChIKeyHEURQIFYLUQJDD-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.89
Rot. Bonds2

About 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one

7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 66790752) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID66790752
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESC=Cc1cc(N)cc2c1N(c1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C18H17FN2O2/c1-4-11-9-13(20)10-15-16(11)21(17(22)18(2,3)23-15)14-7-5-12(19)6-8-14/h4-10H,1,20H2,2-3H3
InChIKeyHEURQIFYLUQJDD-UHFFFAOYSA-N
XLogP3.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one (CID 66790752) is 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one is C=Cc1cc(N)cc2c1N(c1ccc(F)cc1)C(=O)C(C)(C)O2.
What is the InChIKey of 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is HEURQIFYLUQJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-4-11-9-13(20)10-15-16(11)21(17(22)18(2,3)23-15)14-7-5-12(19)6-8-14/h4-10H,1,20H2,2-3H3.
What are the key properties of 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 312.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-ethenyl-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 66790752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).