5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole

C31H35FN4O4S — CID 147171203

About 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole

5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole (PubChem CID 147171203) has the molecular formula C31H35FN4O4S and a molecular weight of 578.71 g/mol. Its IUPAC name is 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole
• PubChem CID: 147171203
• Molecular Formula: C31H35FN4O4S
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.24
• IUPAC Name: 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole
• SMILES: CCOc1ncc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cc4noc(C(C)(C)C)c4-c4cccc(F)c4)cc3C2)cn1
• InChI: InChI=1S/C31H35FN4O4S/c1-6-39-30-33-16-24(17-34-30)20(2)36-13-12-21-10-11-26(15-23(21)18-36)41(37,38)19-27-28(22-8-7-9-25(32)14-22)29(40-35-27)31(3,4)5/h7-11,14-17,20H,6,12-13,18-19H2,1-5H3/t20-/m1/s1
• InChIKey: BXTDTBBOVVIWQD-HXUWFJFHSA-N
• XLogP: 6.06
• TPSA: 98.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole?

The IUPAC name of 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole (CID 147171203) is 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole.

What is the SMILES notation for 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole?

The canonical SMILES for 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole is CCOc1ncc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cc4noc(C(C)(C)C)c4-c4cccc(F)c4)cc3C2)cn1.

What is the InChIKey of 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole?

The InChIKey is BXTDTBBOVVIWQD-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35FN4O4S/c1-6-39-30-33-16-24(17-34-30)20(2)36-13-12-21-10-11-26(15-23(21)18-36)41(37,38)19-27-28(22-8-7-9-25(32)14-22)29(40-35-27)31(3,4)5/h7-11,14-17,20H,6,12-13,18-19H2,1-5H3/t20-/m1/s1.

What are the key properties of 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole?

5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole has a molecular weight of 578.71 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[[2-[(1R)-1-(2-ethoxypyrimidin-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylmethyl]-4-(3-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 147171203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).