(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C48H50F2N4O8S — CID 123324178

About (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123324178) has the molecular formula C48H50F2N4O8S and a molecular weight of 881.01 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123324178
• Molecular Formula: C48H50F2N4O8S
• Molecular Weight: 881.01 g/mol
• Exact Mass: 880.33
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](Cc5ccc(F)cc5)C(=O)N4C3)c3oc4ccc(F)cc4c3n2)cc1
• InChI: InChI=1S/C48H50F2N4O8S/c1-28(2)60-35-17-12-30(13-18-35)44-51-42-38-23-34(50)16-21-41(38)62-43(42)45(52-44)61-36-24-39-40(55)26-48(47(57)53-63(58,59)37-19-20-37)25-32(48)9-7-5-3-4-6-8-31(46(56)54(39)27-36)22-29-10-14-33(49)15-11-29/h7,9-18,21,23,28,31-32,36-37,39H,3-6,8,19-20,22,24-27H2,1-2H3,(H,53,57)/b9-7-/t31-,32-,36-,39+,48-/m1/s1
• InChIKey: KGFGMORHKIOJKK-QLJYNJIVSA-N
• XLogP: 8.41
• TPSA: 158.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.01
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123324178) is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](Cc5ccc(F)cc5)C(=O)N4C3)c3oc4ccc(F)cc4c3n2)cc1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is KGFGMORHKIOJKK-QLJYNJIVSA-N. The full InChI is InChI=1S/C48H50F2N4O8S/c1-28(2)60-35-17-12-30(13-18-35)44-51-42-38-23-34(50)16-21-41(38)62-43(42)45(52-44)61-36-24-39-40(55)26-48(47(57)53-63(58,59)37-19-20-37)25-32(48)9-7-5-3-4-6-8-31(46(56)54(39)27-36)22-29-10-14-33(49)15-11-29/h7,9-18,21,23,28,31-32,36-37,39H,3-6,8,19-20,22,24-27H2,1-2H3,(H,53,57)/b9-7-/t31-,32-,36-,39+,48-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 881.01 g/mol, XLogP of 8.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[(4-fluorophenyl)methyl]-18-[[8-fluoro-2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123324178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).