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

C25H24F3N3O4 — CID 18943404

IUPACmethyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)cc1
InChIInChI=1S/C25H24F3N3O4/c1-35-22(32)19-4-2-17(3-5-19)8-11-30-14-15-31(24(30)34)21-7-6-18-9-12-29(13-10-20(18)16-21)23(33)25(26,27)28/h2-7,14-16H,8-13H2,1H3
InChIKeyQIKXNDPPSMGOKD-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.16
Rot. Bonds5

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

methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate (PubChem CID 18943404) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate
PubChem CID18943404
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Namemethyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)cc1
InChIInChI=1S/C25H24F3N3O4/c1-35-22(32)19-4-2-17(3-5-19)8-11-30-14-15-31(24(30)34)21-7-6-18-9-12-29(13-10-20(18)16-21)23(33)25(26,27)28/h2-7,14-16H,8-13H2,1H3
InChIKeyQIKXNDPPSMGOKD-UHFFFAOYSA-N
XLogP3.16
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate (CID 18943404) is methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCn2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)cc1.
What is the InChIKey of methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate?
The InChIKey is QIKXNDPPSMGOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-35-22(32)19-4-2-17(3-5-19)8-11-30-14-15-31(24(30)34)21-7-6-18-9-12-29(13-10-20(18)16-21)23(33)25(26,27)28/h2-7,14-16H,8-13H2,1H3.
What are the key properties of methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate?
methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate has a molecular weight of 487.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]ethyl]benzoate is sourced from PubChem (CID 18943404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).