[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C40H45F4N3O7S — CID 147145470

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

[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 147145470) has the molecular formula C40H45F4N3O7S and a molecular weight of 787.87 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 147145470
• Molecular Formula: C40H45F4N3O7S
• Molecular Weight: 787.87 g/mol
• Exact Mass: 787.29
• IUPAC Name: [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C1C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](CCc2ccccc2C(F)(F)F)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C40H45F4N3O7S/c41-33-14-8-11-27-22-46(24-31(27)33)38(51)54-29-19-34-35(48)21-39(37(50)45-55(52,53)30-17-18-30)20-28(39)12-5-3-1-2-4-10-26(36(49)47(34)23-29)16-15-25-9-6-7-13-32(25)40(42,43)44/h5-9,11-14,26,28-30,34H,1-4,10,15-24H2,(H,45,50)/b12-5-/t26-,28-,29-,34+,39-/m1/s1
• InChIKey: BSYORRJVYBGSEA-MLBKQSPQSA-N
• XLogP: 6.61
• TPSA: 130.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.87
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 147145470) is [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C1C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](CCc2ccccc2C(F)(F)F)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12.

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

The InChIKey is BSYORRJVYBGSEA-MLBKQSPQSA-N. The full InChI is InChI=1S/C40H45F4N3O7S/c41-33-14-8-11-27-22-46(24-31(27)33)38(51)54-29-19-34-35(48)21-39(37(50)45-55(52,53)30-17-18-30)20-28(39)12-5-3-1-2-4-10-26(36(49)47(34)23-29)16-15-25-9-6-7-13-32(25)40(42,43)44/h5-9,11-14,26,28-30,34H,1-4,10,15-24H2,(H,45,50)/b12-5-/t26-,28-,29-,34+,39-/m1/s1.

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

[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 787.87 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[2-[2-(trifluoromethyl)phenyl]ethyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 147145470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).