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

C20H21FN2O3 — CID 66791179

IUPAC7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESC=C(OCC)c1cc(N)cc2c1N(c1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C20H21FN2O3/c1-5-25-12(2)16-10-14(22)11-17-18(16)23(19(24)20(3,4)26-17)15-8-6-13(21)7-9-15/h6-11H,2,5,22H2,1,3-4H3
InChIKeyKQOPFSZJGPGKRJ-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.25
Rot. Bonds4

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

7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 66791179) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID66791179
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESC=C(OCC)c1cc(N)cc2c1N(c1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C20H21FN2O3/c1-5-25-12(2)16-10-14(22)11-17-18(16)23(19(24)20(3,4)26-17)15-8-6-13(21)7-9-15/h6-11H,2,5,22H2,1,3-4H3
InChIKeyKQOPFSZJGPGKRJ-UHFFFAOYSA-N
XLogP4.25
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one (CID 66791179) is 7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one is C=C(OCC)c1cc(N)cc2c1N(c1ccc(F)cc1)C(=O)C(C)(C)O2.
What is the InChIKey of 7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is KQOPFSZJGPGKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-5-25-12(2)16-10-14(22)11-17-18(16)23(19(24)20(3,4)26-17)15-8-6-13(21)7-9-15/h6-11H,2,5,22H2,1,3-4H3.
What are the key properties of 7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one?
7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 356.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(1-ethoxyethenyl)-4-(4-fluorophenyl)-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 66791179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).