ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate

C27H28F3N3O4 — CID 18943598

IUPACethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc(-n2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)cc1
InChIInChI=1S/C27H28F3N3O4/c1-3-37-24(34)18(2)16-19-4-7-22(8-5-19)32-14-15-33(26(32)36)23-9-6-20-10-12-31(13-11-21(20)17-23)25(35)27(28,29)30/h4-9,14-15,17-18H,3,10-13,16H2,1-2H3
InChIKeyCEFYCOCYRHXHRP-UHFFFAOYSA-N
MW515.53 g/mol
LogP3.86
Rot. Bonds6

About ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate

ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate (PubChem CID 18943598) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate
PubChem CID18943598
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Nameethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc(-n2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)cc1
InChIInChI=1S/C27H28F3N3O4/c1-3-37-24(34)18(2)16-19-4-7-22(8-5-19)32-14-15-33(26(32)36)23-9-6-20-10-12-31(13-11-21(20)17-23)25(35)27(28,29)30/h4-9,14-15,17-18H,3,10-13,16H2,1-2H3
InChIKeyCEFYCOCYRHXHRP-UHFFFAOYSA-N
XLogP3.86
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate (CID 18943598) is ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate is CCOC(=O)C(C)Cc1ccc(-n2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)cc1.
What is the InChIKey of ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate?
The InChIKey is CEFYCOCYRHXHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-3-37-24(34)18(2)16-19-4-7-22(8-5-19)32-14-15-33(26(32)36)23-9-6-20-10-12-31(13-11-21(20)17-23)25(35)27(28,29)30/h4-9,14-15,17-18H,3,10-13,16H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate?
ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate has a molecular weight of 515.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 18943598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).