4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C26H19ClFN5O4 — CID 86298144

IUPAC4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C26H19ClFN5O4/c27-19-6-3-7-21(22(19)28)33-14-20(30-31-33)25(35)32-13-12-15-4-1-2-5-18(15)23(32)24(34)29-17-10-8-16(9-11-17)26(36)37/h1-11,14,23H,12-13H2,(H,29,34)(H,36,37)
InChIKeyHRLKIYSEPAYSAH-UHFFFAOYSA-N
MW519.92 g/mol
LogP4.14
Rot. Bonds5

About 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86298144) has the molecular formula C26H19ClFN5O4 and a molecular weight of 519.92 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86298144
Molecular FormulaC26H19ClFN5O4
Molecular Weight519.92 g/mol
Exact Mass519.11
IUPAC Name4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C26H19ClFN5O4/c27-19-6-3-7-21(22(19)28)33-14-20(30-31-33)25(35)32-13-12-15-4-1-2-5-18(15)23(32)24(34)29-17-10-8-16(9-11-17)26(36)37/h1-11,14,23H,12-13H2,(H,29,34)(H,36,37)
InChIKeyHRLKIYSEPAYSAH-UHFFFAOYSA-N
XLogP4.14
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86298144) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.
What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is HRLKIYSEPAYSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O4/c27-19-6-3-7-21(22(19)28)33-14-20(30-31-33)25(35)32-13-12-15-4-1-2-5-18(15)23(32)24(34)29-17-10-8-16(9-11-17)26(36)37/h1-11,14,23H,12-13H2,(H,29,34)(H,36,37).
What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 519.92 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86298144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).