[(1S,4R,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C41H50F2N6O8 — CID 59554477

About [(1S,4R,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 59554477) has the molecular formula C41H50F2N6O8 and a molecular weight of 792.88 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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: 59554477
• Molecular Formula: C41H50F2N6O8
• Molecular Weight: 792.88 g/mol
• Exact Mass: 792.37
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CNC(=O)[C@H](NC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2)c1ccc(F)cc1
• InChI: InChI=1S/C41H50F2N6O8/c1-40(2,3)57-38(54)45-31-14-9-7-5-6-8-12-26-20-41(26,37(53)46-33(35(51)44-4)24-15-17-27(42)18-16-24)47-34(50)32-19-28(22-49(32)36(31)52)56-39(55)48-21-25-11-10-13-30(43)29(25)23-48/h8,10-13,15-18,26,28,31-33H,5-7,9,14,19-23H2,1-4H3,(H,44,51)(H,45,54)(H,46,53)(H,47,50)/b12-8-/t26-,28+,31-,32-,33+,41+/m0/s1
• InChIKey: FWJYNGHSNLWVEM-UUDNJXHJSA-N
• XLogP: 4.28
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.88
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
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,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 59554477) is [(1S,4R,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CNC(=O)[C@H](NC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2)c1ccc(F)cc1.

What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 FWJYNGHSNLWVEM-UUDNJXHJSA-N. The full InChI is InChI=1S/C41H50F2N6O8/c1-40(2,3)57-38(54)45-31-14-9-7-5-6-8-12-26-20-41(26,37(53)46-33(35(51)44-4)24-15-17-27(42)18-16-24)47-34(50)32-19-28(22-49(32)36(31)52)56-39(55)48-21-25-11-10-13-30(43)29(25)23-48/h8,10-13,15-18,26,28,31-33H,5-7,9,14,19-23H2,1-4H3,(H,44,51)(H,45,54)(H,46,53)(H,47,50)/b12-8-/t26-,28+,31-,32-,33+,41+/m0/s1.

What are the key properties of [(1S,4R,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 792.88 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-4-[[(1R)-1-(4-fluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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 59554477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).