[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C36H41F2N5O7S — CID 68655090

About [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 68655090) has the molecular formula C36H41F2N5O7S and a molecular weight of 725.82 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 68655090
• Molecular Formula: C36H41F2N5O7S
• Molecular Weight: 725.82 g/mol
• Exact Mass: 725.27
• IUPAC Name: [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](Nc2ccc(F)cc2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C36H41F2N5O7S/c37-24-11-13-25(14-12-24)39-30-10-5-3-1-2-4-8-23-18-36(23,34(46)41-51(48,49)27-15-16-27)40-32(44)31-17-26(20-43(31)33(30)45)50-35(47)42-19-22-7-6-9-29(38)28(22)21-42/h4,6-9,11-14,23,26-27,30-31,39H,1-3,5,10,15-21H2,(H,40,44)(H,41,46)/t23-,26-,30+,31+,36-/m1/s1
• InChIKey: ADCUWKNJMXIFPS-XSGNELFNSA-N
• XLogP: 3.87
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.82
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 68655090) is [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCC[C@H](Nc2ccc(F)cc2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12.

What is the InChIKey of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is ADCUWKNJMXIFPS-XSGNELFNSA-N. The full InChI is InChI=1S/C36H41F2N5O7S/c37-24-11-13-25(14-12-24)39-30-10-5-3-1-2-4-8-23-18-36(23,34(46)41-51(48,49)27-15-16-27)40-32(44)31-17-26(20-43(31)33(30)45)50-35(47)42-19-22-7-6-9-29(38)28(22)21-42/h4,6-9,11-14,23,26-27,30-31,39H,1-3,5,10,15-21H2,(H,40,44)(H,41,46)/t23-,26-,30+,31+,36-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 725.82 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(4-fluoroanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 68655090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).