3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride

C23H27ClN4O3 — CID 18943459

IUPAC3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride
SMILESCCc1nn(-c2ccc3c(c2)CCNCC3)c(=O)n1-c1ccc(CCC(=O)O)cc1.Cl
InChIInChI=1S/C23H26N4O3.ClH/c1-2-21-25-27(20-9-6-17-11-13-24-14-12-18(17)15-20)23(30)26(21)19-7-3-16(4-8-19)5-10-22(28)29;/h3-4,6-9,15,24H,2,5,10-14H2,1H3,(H,28,29);1H
InChIKeyQMHHUHKTTZBCKN-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.71
Rot. Bonds6

About 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride

3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 18943459) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride
PubChem CID18943459
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride
SMILESCCc1nn(-c2ccc3c(c2)CCNCC3)c(=O)n1-c1ccc(CCC(=O)O)cc1.Cl
InChIInChI=1S/C23H26N4O3.ClH/c1-2-21-25-27(20-9-6-17-11-13-24-14-12-18(17)15-20)23(30)26(21)19-7-3-16(4-8-19)5-10-22(28)29;/h3-4,6-9,15,24H,2,5,10-14H2,1H3,(H,28,29);1H
InChIKeyQMHHUHKTTZBCKN-UHFFFAOYSA-N
XLogP2.71
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride (CID 18943459) is 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride is CCc1nn(-c2ccc3c(c2)CCNCC3)c(=O)n1-c1ccc(CCC(=O)O)cc1.Cl.
What is the InChIKey of 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is QMHHUHKTTZBCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.ClH/c1-2-21-25-27(20-9-6-17-11-13-24-14-12-18(17)15-20)23(30)26(21)19-7-3-16(4-8-19)5-10-22(28)29;/h3-4,6-9,15,24H,2,5,10-14H2,1H3,(H,28,29);1H.
What are the key properties of 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride?
3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 442.95 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-ethyl-5-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-4-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 18943459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).