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

C22H31ClN4O3 — CID 18943689

IUPAC3-[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
SMILESCc1nn(C2CCC(CCC(=O)O)CC2)c(=O)n1-c1ccc2c(c1)CCNCC2.Cl
InChIInChI=1S/C22H30N4O3.ClH/c1-15-24-26(19-6-2-16(3-7-19)4-9-21(27)28)22(29)25(15)20-8-5-17-10-12-23-13-11-18(17)14-20;/h5,8,14,16,19,23H,2-4,6-7,9-13H2,1H3,(H,27,28);1H
InChIKeyKPFFHTAOKAWKLF-UHFFFAOYSA-N
MW434.97 g/mol
LogP3.05
Rot. Bonds5

About 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

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 (PubChem CID 18943689) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID18943689
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC Name3-[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
SMILESCc1nn(C2CCC(CCC(=O)O)CC2)c(=O)n1-c1ccc2c(c1)CCNCC2.Cl
InChIInChI=1S/C22H30N4O3.ClH/c1-15-24-26(19-6-2-16(3-7-19)4-9-21(27)28)22(29)25(15)20-8-5-17-10-12-23-13-11-18(17)14-20;/h5,8,14,16,19,23H,2-4,6-7,9-13H2,1H3,(H,27,28);1H
InChIKeyKPFFHTAOKAWKLF-UHFFFAOYSA-N
XLogP3.05
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C2CCC(CCC(=O)O)CC2)c(=O)n1-c1ccc2c(c1)CCNCC2.Cl.
What is the InChIKey of 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?
The InChIKey is KPFFHTAOKAWKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.ClH/c1-15-24-26(19-6-2-16(3-7-19)4-9-21(27)28)22(29)25(15)20-8-5-17-10-12-23-13-11-18(17)14-20;/h5,8,14,16,19,23H,2-4,6-7,9-13H2,1H3,(H,27,28);1H.
What are the key properties of 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?
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 has a molecular weight of 434.97 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18943689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).