tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate

C23H26F2N2O4 — CID 69030646

IUPACtert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2C)CC=CN(C(=O)OC(C)(C)C)C=C1F
InChIInChI=1S/C23H26F2N2O4/c1-6-30-20(28)18(13-26)23(17-9-8-16(24)12-15(17)2)10-7-11-27(14-19(23)25)21(29)31-22(3,4)5/h7-9,11-12,14,18H,6,10H2,1-5H3
InChIKeyGWDLMUPUSNOTSM-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate

tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate (PubChem CID 69030646) has the molecular formula C23H26F2N2O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate
PubChem CID69030646
Molecular FormulaC23H26F2N2O4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Nametert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2C)CC=CN(C(=O)OC(C)(C)C)C=C1F
InChIInChI=1S/C23H26F2N2O4/c1-6-30-20(28)18(13-26)23(17-9-8-16(24)12-15(17)2)10-7-11-27(14-19(23)25)21(29)31-22(3,4)5/h7-9,11-12,14,18H,6,10H2,1-5H3
InChIKeyGWDLMUPUSNOTSM-UHFFFAOYSA-N
XLogP5.04
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate (CID 69030646) is tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate is CCOC(=O)C(C#N)C1(c2ccc(F)cc2C)CC=CN(C(=O)OC(C)(C)C)C=C1F.
What is the InChIKey of tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate?
The InChIKey is GWDLMUPUSNOTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O4/c1-6-30-20(28)18(13-26)23(17-9-8-16(24)12-15(17)2)10-7-11-27(14-19(23)25)21(29)31-22(3,4)5/h7-9,11-12,14,18H,6,10H2,1-5H3.
What are the key properties of tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate?
tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 5.04, 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)-6-fluoro-5-(4-fluoro-2-methylphenyl)-4H-azepine-1-carboxylate is sourced from PubChem (CID 69030646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).