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

C23H32N4O3 — CID 18943413

IUPAC3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid
SMILESCc1nn(-c2ccc3c(c2)CCN(C)CC3)c(=O)n1C1CCC(CCC(=O)O)CC1
InChIInChI=1S/C23H32N4O3/c1-16-24-27(21-9-6-18-11-13-25(2)14-12-19(18)15-21)23(30)26(16)20-7-3-17(4-8-20)5-10-22(28)29/h6,9,15,17,20H,3-5,7-8,10-14H2,1-2H3,(H,28,29)
InChIKeyHCNGLSDWYPCFNY-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.97
Rot. Bonds5

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

3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid (PubChem CID 18943413) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid
PubChem CID18943413
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid
SMILESCc1nn(-c2ccc3c(c2)CCN(C)CC3)c(=O)n1C1CCC(CCC(=O)O)CC1
InChIInChI=1S/C23H32N4O3/c1-16-24-27(21-9-6-18-11-13-25(2)14-12-19(18)15-21)23(30)26(16)20-7-3-17(4-8-20)5-10-22(28)29/h6,9,15,17,20H,3-5,7-8,10-14H2,1-2H3,(H,28,29)
InChIKeyHCNGLSDWYPCFNY-UHFFFAOYSA-N
XLogP2.97
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid
CID 54518790
3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
CID 18943734
3-[4-[4-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid
CID 54561509
3-[4-[3-methyl-5-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-1-yl]cyclohexyl]propanoic acid;hydrochloride
CID 18943689
3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,5-dioxoimidazolidin-4-yl]cyclohexyl]propanoic acid
CID 22077853
3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid
CID 70141208
propan-2-yl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoate;hydrochloride
CID 22878605
3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride
CID 70086037
3-[4-[3-[3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-oxoimidazolidin-4-yl]cyclohexyl]propanoic acid
CID 18666265
3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid
CID 139763870
3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid
CID 70073975

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid (CID 18943413) is 3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid is Cc1nn(-c2ccc3c(c2)CCN(C)CC3)c(=O)n1C1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid?
The InChIKey is HCNGLSDWYPCFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-16-24-27(21-9-6-18-11-13-25(2)14-12-19(18)15-21)23(30)26(16)20-7-3-17(4-8-20)5-10-22(28)29/h6,9,15,17,20H,3-5,7-8,10-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid?
3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid has a molecular weight of 412.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-oxo-1,2,4-triazol-4-yl]cyclohexyl]propanoic acid is sourced from PubChem (CID 18943413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).