[(1S,7Z,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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

C40H48F3N5O7 — CID 25182368

About [(1S,7Z,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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 25182368) has the molecular formula C40H48F3N5O7 and a molecular weight of 767.85 g/mol. Its IUPAC name is [(1S,7Z,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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: 25182368
• Molecular Formula: C40H48F3N5O7
• Molecular Weight: 767.85 g/mol
• Exact Mass: 767.35
• IUPAC Name: [(1S,7Z,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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)NCCc2ccc(F)cc2F)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C40H48F3N5O7/c1-39(2,3)55-37(52)45-32-13-8-6-4-5-7-11-26-20-40(26,36(51)44-17-16-24-14-15-27(41)18-31(24)43)46-34(49)33-19-28(22-48(33)35(32)50)54-38(53)47-21-25-10-9-12-30(42)29(25)23-47/h7,9-12,14-15,18,26,28,32-33H,4-6,8,13,16-17,19-23H2,1-3H3,(H,44,51)(H,45,52)(H,46,49)/b11-7-/t26?,28-,32?,33+,40?/m1/s1
• InChIKey: VGCFNRZKYQWDPL-JLYYJQOUSA-N
• XLogP: 5.17
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.85
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
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,7Z,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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 25182368) is [(1S,7Z,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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)NCCc2ccc(F)cc2F)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,7Z,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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 VGCFNRZKYQWDPL-JLYYJQOUSA-N. The full InChI is InChI=1S/C40H48F3N5O7/c1-39(2,3)55-37(52)45-32-13-8-6-4-5-7-11-26-20-40(26,36(51)44-17-16-24-14-15-27(41)18-31(24)43)46-34(49)33-19-28(22-48(33)35(32)50)54-38(53)47-21-25-10-9-12-30(42)29(25)23-47/h7,9-12,14-15,18,26,28,32-33H,4-6,8,13,16-17,19-23H2,1-3H3,(H,44,51)(H,45,52)(H,46,49)/b11-7-/t26?,28-,32?,33+,40?/m1/s1.

What are the key properties of [(1S,7Z,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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 767.85 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,7Z,18R)-4-[2-(2,4-difluorophenyl)ethylcarbamoyl]-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 25182368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).