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

C25H31F3N4O4 — CID 18943434

IUPACmethyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2c(C)nn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)CC1
InChIInChI=1S/C25H31F3N4O4/c1-16-29-32(24(35)31(16)20-7-3-17(4-8-20)5-10-22(33)36-2)21-9-6-18-11-13-30(14-12-19(18)15-21)23(34)25(26,27)28/h6,9,15,17,20H,3-5,7-8,10-14H2,1-2H3
InChIKeyBBQKOOKQSCDCCG-UHFFFAOYSA-N
MW508.54 g/mol
LogP3.52
Rot. Bonds5

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

methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate (PubChem CID 18943434) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate
PubChem CID18943434
Molecular FormulaC25H31F3N4O4
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Namemethyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2c(C)nn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)CC1
InChIInChI=1S/C25H31F3N4O4/c1-16-29-32(24(35)31(16)20-7-3-17(4-8-20)5-10-22(33)36-2)21-9-6-18-11-13-30(14-12-19(18)15-21)23(34)25(26,27)28/h6,9,15,17,20H,3-5,7-8,10-14H2,1-2H3
InChIKeyBBQKOOKQSCDCCG-UHFFFAOYSA-N
XLogP3.52
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate (CID 18943434) is methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate is COC(=O)CCC1CCC(n2c(C)nn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)CC1.
What is the InChIKey of methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate?
The InChIKey is BBQKOOKQSCDCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-16-29-32(24(35)31(16)20-7-3-17(4-8-20)5-10-22(33)36-2)21-9-6-18-11-13-30(14-12-19(18)15-21)23(34)25(26,27)28/h6,9,15,17,20H,3-5,7-8,10-14H2,1-2H3.
What are the key properties of methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate?
methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate has a molecular weight of 508.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate is sourced from PubChem (CID 18943434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).