methyl 3-[4-[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

C24H29F3N4O4 — CID 18943606

IUPACmethyl 3-[4-[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(n2cnn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)CC1
InChIInChI=1S/C24H29F3N4O4/c1-35-21(32)9-4-16-2-6-19(7-3-16)30-15-28-31(23(30)34)20-8-5-17-10-12-29(13-11-18(17)14-20)22(33)24(25,26)27/h5,8,14-16,19H,2-4,6-7,9-13H2,1H3
InChIKeyOQQSTEJHSVBIJD-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.21
Rot. Bonds5

About methyl 3-[4-[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-[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 18943606) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is methyl 3-[4-[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-[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 CID18943606
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Namemethyl 3-[4-[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(n2cnn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)CC1
InChIInChI=1S/C24H29F3N4O4/c1-35-21(32)9-4-16-2-6-19(7-3-16)30-15-28-31(23(30)34)20-8-5-17-10-12-29(13-11-18(17)14-20)22(33)24(25,26)27/h5,8,14-16,19H,2-4,6-7,9-13H2,1H3
InChIKeyOQQSTEJHSVBIJD-UHFFFAOYSA-N
XLogP3.21
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[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-[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-[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 18943606) is methyl 3-[4-[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-[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-[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(n2cnn(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)c2=O)CC1.
What is the InChIKey of methyl 3-[4-[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 OQQSTEJHSVBIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c1-35-21(32)9-4-16-2-6-19(7-3-16)30-15-28-31(23(30)34)20-8-5-17-10-12-29(13-11-18(17)14-20)22(33)24(25,26)27/h5,8,14-16,19H,2-4,6-7,9-13H2,1H3.
What are the key properties of methyl 3-[4-[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-[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 494.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[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 18943606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).