2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile

C21H17FN2O3 — CID 23827812

IUPAC2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile
SMILESCCOC1=C(c2ccccc2)OC(N)=C(C#N)C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H17FN2O3/c1-2-26-20-18(25)17(13-8-10-15(22)11-9-13)16(12-23)21(24)27-19(20)14-6-4-3-5-7-14/h3-11,17H,2,24H2,1H3
InChIKeyUQMJWZFSQJYUJU-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.61
Rot. Bonds4

About 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile

2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile (PubChem CID 23827812) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile
PubChem CID23827812
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile
SMILESCCOC1=C(c2ccccc2)OC(N)=C(C#N)C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H17FN2O3/c1-2-26-20-18(25)17(13-8-10-15(22)11-9-13)16(12-23)21(24)27-19(20)14-6-4-3-5-7-14/h3-11,17H,2,24H2,1H3
InChIKeyUQMJWZFSQJYUJU-UHFFFAOYSA-N
XLogP3.61
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile?
The IUPAC name of 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile (CID 23827812) is 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile?
The canonical SMILES for 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile is CCOC1=C(c2ccccc2)OC(N)=C(C#N)C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile?
The InChIKey is UQMJWZFSQJYUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-2-26-20-18(25)17(13-8-10-15(22)11-9-13)16(12-23)21(24)27-19(20)14-6-4-3-5-7-14/h3-11,17H,2,24H2,1H3.
What are the key properties of 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile?
2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile has a molecular weight of 364.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile is sourced from PubChem (CID 23827812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).