cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate

C48H57FN6O10S — CID 142488151

About cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate

cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate (PubChem CID 142488151) has the molecular formula C48H57FN6O10S and a molecular weight of 929.08 g/mol. Its IUPAC name is cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate
• PubChem CID: 142488151
• Molecular Formula: C48H57FN6O10S
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.38
• IUPAC Name: cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate
• SMILES: CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)CC/C(=C/CCCCC[C@H](NC(=O)OC6CCCC6)C(=O)N4C3)C5)c3oc4ccc(F)cc4c3n2)cc1
• InChI: InChI=1S/C48H57FN6O10S/c1-28(2)62-33-17-14-30(15-18-33)41-51-39-35-24-31(49)16-19-38(35)65-40(39)43(52-41)63-34-25-37-42(56)53-48(45(58)54-66(60,61)47(3)22-23-47)21-20-29(26-48)10-6-4-5-7-13-36(44(57)55(37)27-34)50-46(59)64-32-11-8-9-12-32/h10,14-19,24,28,32,34,36-37H,4-9,11-13,20-23,25-27H2,1-3H3,(H,50,59)(H,53,56)(H,54,58)/b29-10-/t34-,36+,37+,48-/m1/s1
• InChIKey: SSBUPUXTSSTBNT-PBIBYMPMSA-N
• XLogP: 7.28
• TPSA: 208.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate (CID 142488151) is cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate is CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)CC/C(=C/CCCCC[C@H](NC(=O)OC6CCCC6)C(=O)N4C3)C5)c3oc4ccc(F)cc4c3n2)cc1.

What is the InChIKey of cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate?

The InChIKey is SSBUPUXTSSTBNT-PBIBYMPMSA-N. The full InChI is InChI=1S/C48H57FN6O10S/c1-28(2)62-33-17-14-30(15-18-33)41-51-39-35-24-31(49)16-19-38(35)65-40(39)43(52-41)63-34-25-37-42(56)53-48(45(58)54-66(60,61)47(3)22-23-47)21-20-29(26-48)10-6-4-5-7-13-36(44(57)55(37)27-34)50-46(59)64-32-11-8-9-12-32/h10,14-19,24,28,32,34,36-37H,4-9,11-13,20-23,25-27H2,1-3H3,(H,50,59)(H,53,56)(H,54,58)/b29-10-/t34-,36+,37+,48-/m1/s1.

What are the key properties of cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate?

cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate has a molecular weight of 929.08 g/mol, XLogP of 7.28, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1R,4S,6R,10S,16Z)-6-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,9-dioxo-2,8-diazatricyclo[15.2.1.04,8]icos-16-en-10-yl]carbamate is sourced from PubChem (CID 142488151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).