ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C23H28FN3O3 — CID 169390848

IUPACethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN2CCCCCC2)c(F)c1
InChIInChI=1S/C23H28FN3O3/c1-3-29-23(28)20-15(2)30-22(26)18(13-25)21(20)16-8-9-17(19(24)12-16)14-27-10-6-4-5-7-11-27/h8-9,12,21H,3-7,10-11,14,26H2,1-2H3
InChIKeyILYXZKWVGKKJSQ-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.85
Rot. Bonds5

About ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390848) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390848
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Nameethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN2CCCCCC2)c(F)c1
InChIInChI=1S/C23H28FN3O3/c1-3-29-23(28)20-15(2)30-22(26)18(13-25)21(20)16-8-9-17(19(24)12-16)14-27-10-6-4-5-7-11-27/h8-9,12,21H,3-7,10-11,14,26H2,1-2H3
InChIKeyILYXZKWVGKKJSQ-UHFFFAOYSA-N
XLogP3.85
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

Ethyl 6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 540651
Ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 616537
ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 2838764
ethyl 6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 2839169
ethyl 6-amino-5-cyano-2-ethyl-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 2839262
ethyl (4S)-6-amino-5-cyano-4-(4-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 696088
ethyl (4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 696090
ethyl (4S)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 696092
ethyl (4R)-6-amino-5-cyano-4-(3-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 696094
ethyl (4S)-6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 696103
ethyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
CID 696104
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 766003

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169390848) is ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN2CCCCCC2)c(F)c1.
What is the InChIKey of ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is ILYXZKWVGKKJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-3-29-23(28)20-15(2)30-22(26)18(13-25)21(20)16-8-9-17(19(24)12-16)14-27-10-6-4-5-7-11-27/h8-9,12,21H,3-7,10-11,14,26H2,1-2H3.
What are the key properties of ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).