(5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione

C87H75FN16O22 — CID 158314615

About (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione

(5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione (PubChem CID 158314615) has the molecular formula C87H75FN16O22 and a molecular weight of 1715.64 g/mol. Its IUPAC name is (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione
• PubChem CID: 158314615
• Molecular Formula: C87H75FN16O22
• Molecular Weight: 1715.64 g/mol
• Exact Mass: 1714.52
• IUPAC Name: (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(o3)CCNC4)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c[n+]([O-])ccc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-c5c(N)noc5C)ccc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cnc(C)cc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H21N5O6.C21H17FN4O5.C21H21N3O5.C20H16N4O6/c1-12-20(21(26)29-36-12)13-4-6-18-15(7-13)8-19(35-18)25(23(32)27-24(33)28-25)11-30-10-14-3-5-16(34-2)9-17(14)22(30)31;1-10-5-14-12(7-23-10)6-15(31-14)21(19(28)24-20(29)25-21)9-26-8-11-3-4-13(30-2)17(22)16(11)18(26)27;1-28-14-3-2-12-10-24(19(26)15(12)7-14)11-21(8-18(25)23-20(21)27)17-6-13-9-22-5-4-16(13)29-17;1-29-13-3-2-11-8-23(17(25)14(11)7-13)10-20(18(26)21-19(27)22-20)16-6-12-9-24(28)5-4-15(12)30-16/h3-9H,10-11H2,1-2H3,(H2,26,29)(H2,27,28,32,33);3-7H,8-9H2,1-2H3,(H2,24,25,28,29);2-3,6-7,22H,4-5,8-11H2,1H3,(H,23,25,27);2-7,9H,8,10H2,1H3,(H2,21,22,26,27)/t25-;2*21-;20-/m0010/s1
• InChIKey: GOCLOPQJZXKBDB-IUTXTGMPSA-N
• XLogP: 6.29
• TPSA: 495.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione?

The IUPAC name of (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione (CID 158314615) is (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione.

What is the SMILES notation for (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione?

The canonical SMILES for (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(o3)CCNC4)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c[n+]([O-])ccc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-c5c(N)noc5C)ccc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cnc(C)cc4o3)NC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione?

The InChIKey is GOCLOPQJZXKBDB-IUTXTGMPSA-N. The full InChI is InChI=1S/C25H21N5O6.C21H17FN4O5.C21H21N3O5.C20H16N4O6/c1-12-20(21(26)29-36-12)13-4-6-18-15(7-13)8-19(35-18)25(23(32)27-24(33)28-25)11-30-10-14-3-5-16(34-2)9-17(14)22(30)31;1-10-5-14-12(7-23-10)6-15(31-14)21(19(28)24-20(29)25-21)9-26-8-11-3-4-13(30-2)17(22)16(11)18(26)27;1-28-14-3-2-12-10-24(19(26)15(12)7-14)11-21(8-18(25)23-20(21)27)17-6-13-9-22-5-4-16(13)29-17;1-29-13-3-2-11-8-23(17(25)14(11)7-13)10-20(18(26)21-19(27)22-20)16-6-12-9-24(28)5-4-15(12)30-16/h3-9H,10-11H2,1-2H3,(H2,26,29)(H2,27,28,32,33);3-7H,8-9H2,1-2H3,(H2,24,25,28,29);2-3,6-7,22H,4-5,8-11H2,1H3,(H,23,25,27);2-7,9H,8,10H2,1H3,(H2,21,22,26,27)/t25-;2*21-;20-/m0010/s1.

What are the key properties of (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione?

(5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 1715.64 g/mol, XLogP of 6.29, 17 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-(3-amino-5-methyl-1,2-oxazol-4-yl)-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(6-methylfuro[3,2-c]pyridin-2-yl)imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(5-oxidofuro[3,2-c]pyridin-5-ium-2-yl)imidazolidine-2,4-dione;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 158314615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).