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

C25H30F3N3O4 — CID 18943601

IUPACmethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)CC1
InChIInChI=1S/C25H30F3N3O4/c1-35-22(32)9-4-17-2-6-20(7-3-17)30-14-15-31(24(30)34)21-8-5-18-10-12-29(13-11-19(18)16-21)23(33)25(26,27)28/h5,8,14-17,20H,2-4,6-7,9-13H2,1H3
InChIKeyOBDQKLZDUYNLPZ-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.81
Rot. Bonds5

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

methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate (PubChem CID 18943601) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate
PubChem CID18943601
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Namemethyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)CC1
InChIInChI=1S/C25H30F3N3O4/c1-35-22(32)9-4-17-2-6-20(7-3-17)30-14-15-31(24(30)34)21-8-5-18-10-12-29(13-11-19(18)16-21)23(33)25(26,27)28/h5,8,14-17,20H,2-4,6-7,9-13H2,1H3
InChIKeyOBDQKLZDUYNLPZ-UHFFFAOYSA-N
XLogP3.81
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate (CID 18943601) is methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate is COC(=O)CCC1CCC(n2ccn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)CC1.
What is the InChIKey of methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate?
The InChIKey is OBDQKLZDUYNLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-35-22(32)9-4-17-2-6-20(7-3-17)30-14-15-31(24(30)34)21-8-5-18-10-12-29(13-11-19(18)16-21)23(33)25(26,27)28/h5,8,14-17,20H,2-4,6-7,9-13H2,1H3.
What are the key properties of methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate?
methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate has a molecular weight of 493.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-oxo-3-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazol-1-yl]cyclohexyl]propanoate is sourced from PubChem (CID 18943601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).