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

C32H30F3N3O4 — CID 18943602

IUPACethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)c1ccc(-n2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)cc1
InChIInChI=1S/C32H30F3N3O4/c1-2-42-29(39)21-28(23-6-4-3-5-7-23)24-9-11-26(12-10-24)37-18-19-38(31(37)41)27-13-8-22-14-16-36(17-15-25(22)20-27)30(40)32(33,34)35/h3-13,18-20,28H,2,14-17,21H2,1H3
InChIKeyKCZOKVZSQNVUNQ-UHFFFAOYSA-N
MW577.60 g/mol
LogP5.20
Rot. Bonds7

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

ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate (PubChem CID 18943602) has the molecular formula C32H30F3N3O4 and a molecular weight of 577.60 g/mol. Its IUPAC name is ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate
PubChem CID18943602
Molecular FormulaC32H30F3N3O4
Molecular Weight577.60 g/mol
Exact Mass577.22
IUPAC Nameethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)c1ccc(-n2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)cc1
InChIInChI=1S/C32H30F3N3O4/c1-2-42-29(39)21-28(23-6-4-3-5-7-23)24-9-11-26(12-10-24)37-18-19-38(31(37)41)27-13-8-22-14-16-36(17-15-25(22)20-27)30(40)32(33,34)35/h3-13,18-20,28H,2,14-17,21H2,1H3
InChIKeyKCZOKVZSQNVUNQ-UHFFFAOYSA-N
XLogP5.20
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate (CID 18943602) is ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)c1ccc(-n2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)cc1.
What is the InChIKey of ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate?
The InChIKey is KCZOKVZSQNVUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O4/c1-2-42-29(39)21-28(23-6-4-3-5-7-23)24-9-11-26(12-10-24)37-18-19-38(31(37)41)27-13-8-22-14-16-36(17-15-25(22)20-27)30(40)32(33,34)35/h3-13,18-20,28H,2,14-17,21H2,1H3.
What are the key properties of ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate?
ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate has a molecular weight of 577.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]phenyl]-3-phenylpropanoate is sourced from PubChem (CID 18943602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).