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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Related Compounds

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 5163960
ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 40613875
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
2-amino-4,5,6-triphenyl-4H-pyran-3-carbonitrile
CID 12957265
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134

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).