[(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C38H49FN2O9S — CID 159691416

About [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 159691416) has the molecular formula C38H49FN2O9S and a molecular weight of 730.89 g/mol. Its IUPAC name is [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 159691416
• Molecular Formula: C38H49FN2O9S
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.33
• IUPAC Name: [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: [2H]C1([2H])/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CC2C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCC1
• InChI: InChI=1S/C38H49FN2O9S/c1-37(2,3)50-33(43)16-23-10-7-5-4-6-8-12-25-19-38(25,35(45)40-51(47,48)27-14-15-27)20-32(42)28-17-26(18-29(28)34(23)44)49-36(46)41-21-24-11-9-13-31(39)30(24)22-41/h8-9,11-13,23,25-29H,4-7,10,14-22H2,1-3H3,(H,40,45)/b12-8-/t23-,25-,26-,28-,29?,38-/m1/s1/i6D2
• InChIKey: KBGOZCYWWGBYRS-ISIVJKGUSA-N
• XLogP: 5.68
• TPSA: 153.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 159691416) is [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is [2H]C1([2H])/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CC2C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCC1.

What is the InChIKey of [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is KBGOZCYWWGBYRS-ISIVJKGUSA-N. The full InChI is InChI=1S/C38H49FN2O9S/c1-37(2,3)50-33(43)16-23-10-7-5-4-6-8-12-25-19-38(25,35(45)40-51(47,48)27-14-15-27)20-32(42)28-17-26(18-29(28)34(23)44)49-36(46)41-21-24-11-9-13-31(39)30(24)22-41/h8-9,11-13,23,25-29H,4-7,10,14-22H2,1-3H3,(H,40,45)/b12-8-/t23-,25-,26-,28-,29?,38-/m1/s1/i6D2.

What are the key properties of [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 730.89 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9-dideuterio-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-18-tricyclo[14.3.0.04,6]nonadec-7-enyl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 159691416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).