3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride

C22H25ClFN3O4 — CID 46911721

IUPAC3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4.ClH/c23-17-4-1-15(2-5-17)19(12-22(29)30)26-21(28)8-7-20(27)25-18-6-3-14-9-10-24-13-16(14)11-18;/h1-6,11,19,24H,7-10,12-13H2,(H,25,27)(H,26,28)(H,29,30);1H
InChIKeySHYQIINEJDWGKP-UHFFFAOYSA-N
MW449.91 g/mol
LogP2.94
Rot. Bonds8

About 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride

3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride (PubChem CID 46911721) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
PubChem CID46911721
Molecular FormulaC22H25ClFN3O4
Molecular Weight449.91 g/mol
Exact Mass449.15
IUPAC Name3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4.ClH/c23-17-4-1-15(2-5-17)19(12-22(29)30)26-21(28)8-7-20(27)25-18-6-3-14-9-10-24-13-16(14)11-18;/h1-6,11,19,24H,7-10,12-13H2,(H,25,27)(H,26,28)(H,29,30);1H
InChIKeySHYQIINEJDWGKP-UHFFFAOYSA-N
XLogP2.94
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride (CID 46911721) is 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride is Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride?
The InChIKey is SHYQIINEJDWGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4.ClH/c23-17-4-1-15(2-5-17)19(12-22(29)30)26-21(28)8-7-20(27)25-18-6-3-14-9-10-24-13-16(14)11-18;/h1-6,11,19,24H,7-10,12-13H2,(H,25,27)(H,26,28)(H,29,30);1H.
What are the key properties of 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride?
3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride has a molecular weight of 449.91 g/mol, XLogP of 2.94, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 46911721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).