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

C17H17FN2O2 — CID 67340992

IUPAC7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one
SMILESCc1cc(N)cc2c1N(c1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C17H17FN2O2/c1-10-8-12(19)9-14-15(10)20(16(21)17(2,3)22-14)13-6-4-11(18)5-7-13/h4-9H,19H2,1-3H3
InChIKeyAEXYTGLQHCBZQS-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.55
Rot. Bonds1

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

7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one (PubChem CID 67340992) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one
PubChem CID67340992
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one
SMILESCc1cc(N)cc2c1N(c1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C17H17FN2O2/c1-10-8-12(19)9-14-15(10)20(16(21)17(2,3)22-14)13-6-4-11(18)5-7-13/h4-9H,19H2,1-3H3
InChIKeyAEXYTGLQHCBZQS-UHFFFAOYSA-N
XLogP3.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.55
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-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one (CID 67340992) is 7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one is Cc1cc(N)cc2c1N(c1ccc(F)cc1)C(=O)C(C)(C)O2.
What is the InChIKey of 7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one?
The InChIKey is AEXYTGLQHCBZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-10-8-12(19)9-14-15(10)20(16(21)17(2,3)22-14)13-6-4-11(18)5-7-13/h4-9H,19H2,1-3H3.
What are the key properties of 7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one?
7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one has a molecular weight of 300.33 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(4-fluorophenyl)-2,2,5-trimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 67340992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).