tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate

C22H25FN2O4 — CID 69035338

IUPACtert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2)C=CN(C(=O)OC(C)(C)C)C=CC1
InChIInChI=1S/C22H25FN2O4/c1-5-28-19(26)18(15-24)22(16-7-9-17(23)10-8-16)11-6-13-25(14-12-22)20(27)29-21(2,3)4/h6-10,12-14,18H,5,11H2,1-4H3
InChIKeyYLTWZTUXZQUJGE-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate

tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate (PubChem CID 69035338) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate
PubChem CID69035338
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Nametert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2)C=CN(C(=O)OC(C)(C)C)C=CC1
InChIInChI=1S/C22H25FN2O4/c1-5-28-19(26)18(15-24)22(16-7-9-17(23)10-8-16)11-6-13-25(14-12-22)20(27)29-21(2,3)4/h6-10,12-14,18H,5,11H2,1-4H3
InChIKeyYLTWZTUXZQUJGE-UHFFFAOYSA-N
XLogP4.43
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate
CID 69030646
4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 154456967
4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 155124707
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
CID 7480502
2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid
CID 68676661
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
CID 10924948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate (CID 69035338) is tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate is CCOC(=O)C(C#N)C1(c2ccc(F)cc2)C=CN(C(=O)OC(C)(C)C)C=CC1.
What is the InChIKey of tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate?
The InChIKey is YLTWZTUXZQUJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-5-28-19(26)18(15-24)22(16-7-9-17(23)10-8-16)11-6-13-25(14-12-22)20(27)29-21(2,3)4/h6-10,12-14,18H,5,11H2,1-4H3.
What are the key properties of tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate?
tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate is sourced from PubChem (CID 69035338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).