[7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

C44H42FN3O5S — CID 91537164

About [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

[7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (PubChem CID 91537164) has the molecular formula C44H42FN3O5S and a molecular weight of 743.90 g/mol. Its IUPAC name is [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
• PubChem CID: 91537164
• Molecular Formula: C44H42FN3O5S
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.28
• IUPAC Name: [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
• SMILES: CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)SCc1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C44H42FN3O5S/c1-42-23-29-25-47-48(32-15-13-31(45)14-16-32)36(29)22-30(42)12-17-33-34-18-19-44(43(34,2)24-37(49)39(33)42,53-40(50)38-7-5-21-52-38)41(51)54-26-27-8-10-28(11-9-27)35-6-3-4-20-46-35/h3-11,13-16,20-22,25,33-34,37,39,49H,12,17-19,23-24,26H2,1-2H3
• InChIKey: TXWDUFNMSAMKPP-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 107.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.90
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The IUPAC name of [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (CID 91537164) is [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

What is the SMILES notation for [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The canonical SMILES for [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CCC2(OC(=O)c1ccco1)C(=O)SCc1ccc(-c2ccccn2)cc1.

What is the InChIKey of [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The InChIKey is TXWDUFNMSAMKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42FN3O5S/c1-42-23-29-25-47-48(32-15-13-31(45)14-16-32)36(29)22-30(42)12-17-33-34-18-19-44(43(34,2)24-37(49)39(33)42,53-40(50)38-7-5-21-52-38)41(51)54-26-27-8-10-28(11-9-27)35-6-3-4-20-46-35/h3-11,13-16,20-22,25,33-34,37,39,49H,12,17-19,23-24,26H2,1-2H3.

What are the key properties of [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

[7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate has a molecular weight of 743.90 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-[(4-pyridin-2-ylphenyl)methylsulfanylcarbonyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is sourced from PubChem (CID 91537164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).