3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C20H24FN3O5 — CID 72802724

IUPAC3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCC1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2nccc3c2CCCC3)=NO1
InChIInChI=1S/C20H24FN3O5/c1-2-20(19(28)23-14(9-17(26)27)16(25)11-21)10-15(24-29-20)18-13-6-4-3-5-12(13)7-8-22-18/h7-8,14H,2-6,9-11H2,1H3,(H,23,28)(H,26,27)
InChIKeyUMYNJUHWUIVQGR-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.73
Rot. Bonds8

About 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 72802724) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID72802724
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCC1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2nccc3c2CCCC3)=NO1
InChIInChI=1S/C20H24FN3O5/c1-2-20(19(28)23-14(9-17(26)27)16(25)11-21)10-15(24-29-20)18-13-6-4-3-5-12(13)7-8-22-18/h7-8,14H,2-6,9-11H2,1H3,(H,23,28)(H,26,27)
InChIKeyUMYNJUHWUIVQGR-UHFFFAOYSA-N
XLogP1.73
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 72802724) is 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is CCC1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2nccc3c2CCCC3)=NO1.
What is the InChIKey of 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is UMYNJUHWUIVQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5/c1-2-20(19(28)23-14(9-17(26)27)16(25)11-21)10-15(24-29-20)18-13-6-4-3-5-12(13)7-8-22-18/h7-8,14H,2-6,9-11H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 405.43 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethyl-3-(5,6,7,8-tetrahydroisoquinolin-1-yl)-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 72802724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).