4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C34H34ClFN4O6 — CID 121348791

IUPAC4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)C2(C)CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H34ClFN4O6/c1-34(19-27(38-46-34)25-6-3-7-26(35)29(25)36)33(44)40-18-15-23-24(5-4-8-28(23)39-16-13-22(45-2)14-17-39)30(40)31(41)37-21-11-9-20(10-12-21)32(42)43/h3-12,22,30H,13-19H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyFQAXKURWFFUWDN-UHFFFAOYSA-N
MW649.12 g/mol
LogP5.44
Rot. Bonds7

About 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348791) has the molecular formula C34H34ClFN4O6 and a molecular weight of 649.12 g/mol. Its IUPAC name is 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID121348791
Molecular FormulaC34H34ClFN4O6
Molecular Weight649.12 g/mol
Exact Mass648.22
IUPAC Name4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)C2(C)CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H34ClFN4O6/c1-34(19-27(38-46-34)25-6-3-7-26(35)29(25)36)33(44)40-18-15-23-24(5-4-8-28(23)39-16-13-22(45-2)14-17-39)30(40)31(41)37-21-11-9-20(10-12-21)32(42)43/h3-12,22,30H,13-19H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyFQAXKURWFFUWDN-UHFFFAOYSA-N
XLogP5.44
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.12
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348791) is 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)C2(C)CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is FQAXKURWFFUWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN4O6/c1-34(19-27(38-46-34)25-6-3-7-26(35)29(25)36)33(44)40-18-15-23-24(5-4-8-28(23)39-16-13-22(45-2)14-17-39)30(40)31(41)37-21-11-9-20(10-12-21)32(42)43/h3-12,22,30H,13-19H2,1-2H3,(H,37,41)(H,42,43).
What are the key properties of 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 649.12 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(3-chloro-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).