[(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C39H50FN5O9 — CID 89172962

About [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89172962) has the molecular formula C39H50FN5O9 and a molecular weight of 751.85 g/mol. Its IUPAC name is [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89172962
• Molecular Formula: C39H50FN5O9
• Molecular Weight: 751.85 g/mol
• Exact Mass: 751.36
• IUPAC Name: [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: COc1cccc(ONC(=O)[C@@]23C[C@H]2CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)c1
• InChI: InChI=1S/C39H50FN5O9/c1-38(2,3)53-36(49)41-31-17-9-7-5-6-8-13-25-20-39(25,35(48)43-54-27-15-11-14-26(18-27)51-4)42-33(46)32-19-28(22-45(32)34(31)47)52-37(50)44-21-24-12-10-16-30(40)29(24)23-44/h10-12,14-16,18,25,28,31-32H,5-9,13,17,19-23H2,1-4H3,(H,41,49)(H,42,46)(H,43,48)/t25-,28-,31+,32+,39-/m1/s1
• InChIKey: RWOFKUDBGZIKBL-URBRVTJKSA-N
• XLogP: 4.88
• TPSA: 164.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.85
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 89172962) is [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is COc1cccc(ONC(=O)[C@@]23C[C@H]2CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)c1.

What is the InChIKey of [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is RWOFKUDBGZIKBL-URBRVTJKSA-N. The full InChI is InChI=1S/C39H50FN5O9/c1-38(2,3)53-36(49)41-31-17-9-7-5-6-8-13-25-20-39(25,35(48)43-54-27-15-11-14-26(18-27)51-4)42-33(46)32-19-28(22-45(32)34(31)47)52-37(50)44-21-24-12-10-16-30(40)29(24)23-44/h10-12,14-16,18,25,28,31-32H,5-9,13,17,19-23H2,1-4H3,(H,41,49)(H,42,46)(H,43,48)/t25-,28-,31+,32+,39-/m1/s1.

What are the key properties of [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 751.85 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,14S,18R)-4-[(3-methoxyphenoxy)carbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89172962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).