[(1S,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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

C39H46F3N5O8 — CID 59623810

About [(1S,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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 59623810) has the molecular formula C39H46F3N5O8 and a molecular weight of 769.82 g/mol. Its IUPAC name is [(1S,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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: 59623810
• Molecular Formula: C39H46F3N5O8
• Molecular Weight: 769.82 g/mol
• Exact Mass: 769.33
• IUPAC Name: [(1S,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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: CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)NOCc2c(F)cccc2F)NC(=O)[C@@H]2CC(OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C39H46F3N5O8/c1-38(2,3)55-36(51)43-31-16-8-6-4-5-7-12-24-18-39(24,35(50)45-53-22-27-29(41)14-10-15-30(27)42)44-33(48)32-17-25(20-47(32)34(31)49)54-37(52)46-19-23-11-9-13-28(40)26(23)21-46/h7,9-15,24-25,31-32H,4-6,8,16-22H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/b12-7-/t24?,25?,31?,32-,39?/m0/s1
• InChIKey: DLZUONWTZGCKEK-AGXAKUGKSA-N
• XLogP: 5.06
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.82
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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 59623810) is [(1S,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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 CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)NOCc2c(F)cccc2F)NC(=O)[C@@H]2CC(OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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 DLZUONWTZGCKEK-AGXAKUGKSA-N. The full InChI is InChI=1S/C39H46F3N5O8/c1-38(2,3)55-36(51)43-31-16-8-6-4-5-7-12-24-18-39(24,35(50)45-53-22-27-29(41)14-10-15-30(27)42)44-33(48)32-17-25(20-47(32)34(31)49)54-37(52)46-19-23-11-9-13-28(40)26(23)21-46/h7,9-15,24-25,31-32H,4-6,8,16-22H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/b12-7-/t24?,25?,31?,32-,39?/m0/s1.

What are the key properties of [(1S,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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 769.82 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,7Z)-4-[(2,6-difluorophenyl)methoxycarbamoyl]-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 59623810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).