1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

C94H79F4N17O22S8 — CID 157052610

About 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 157052610) has the molecular formula C94H79F4N17O22S8 and a molecular weight of 2131.29 g/mol. Its IUPAC name is 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 157052610
• Molecular Formula: C94H79F4N17O22S8
• Molecular Weight: 2131.29 g/mol
• Exact Mass: 2129.33
• IUPAC Name: 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3c(ccc4c3CCN4)C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCO4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCOCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)c(F)c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C27H28FN5O6S2.C23H17FN4O6S2.2C22H17FN4O5S2/c28-22-17-20(30-27(36)31-41(37,38)25-3-1-14-40-25)5-7-23(22)33-24(34)16-18-15-19(4-6-21(18)26(33)35)29-8-2-9-32-10-12-39-13-11-32;24-17-12-15(26-23(31)27-36(32,33)20-2-1-9-35-20)4-6-18(17)28-19(29)11-14-10-13(21-25-7-8-34-21)3-5-16(14)22(28)30;23-16-10-12(25-22(30)26-34(31,32)20-2-1-9-33-20)3-6-18(16)27-19(28)11-15-13-7-8-24-17(13)5-4-14(15)21(27)29;23-16-11-14(25-22(30)26-34(31,32)20-2-1-7-33-20)3-4-18(16)27-19(28)10-13-9-17-12(5-6-24-17)8-15(13)21(27)29/h1,3-7,14-15,17,29H,2,8-13,16H2,(H2,30,31,36);1-6,9-10,12H,7-8,11H2,(H2,26,27,31);1-6,9-10,24H,7-8,11H2,(H2,25,26,30);1-4,7-9,11,24H,5-6,10H2,(H2,25,26,30)
• InChIKey: AAJQRJGPAITCSD-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 520.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.29
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (CID 157052610) is 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3c(ccc4c3CCN4)C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCO4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCOCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)c(F)c1)NS(=O)(=O)c1cccs1.

What is the InChIKey of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is AAJQRJGPAITCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O6S2.C23H17FN4O6S2.2C22H17FN4O5S2/c28-22-17-20(30-27(36)31-41(37,38)25-3-1-14-40-25)5-7-23(22)33-24(34)16-18-15-19(4-6-21(18)26(33)35)29-8-2-9-32-10-12-39-13-11-32;24-17-12-15(26-23(31)27-36(32,33)20-2-1-9-35-20)4-6-18(17)28-19(29)11-14-10-13(21-25-7-8-34-21)3-5-16(14)22(28)30;23-16-10-12(25-22(30)26-34(31,32)20-2-1-9-33-20)3-6-18(16)27-19(28)11-15-13-7-8-24-17(13)5-4-14(15)21(27)29;23-16-11-14(25-22(30)26-34(31,32)20-2-1-7-33-20)3-4-18(16)27-19(28)10-13-9-17-12(5-6-24-17)8-15(13)21(27)29/h1,3-7,14-15,17,29H,2,8-13,16H2,(H2,30,31,36);1-6,9-10,12H,7-8,11H2,(H2,26,27,31);1-6,9-10,24H,7-8,11H2,(H2,25,26,30);1-4,7-9,11,24H,5-6,10H2,(H2,25,26,30).

What are the key properties of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 2131.29 g/mol, XLogP of 12.36, 22 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 157052610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).