[(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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

C33H41FN6O7 — CID 25116157

About [(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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,7E,14R,18R)-4-(cyanocarbamoyl)-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 25116157) has the molecular formula C33H41FN6O7 and a molecular weight of 652.72 g/mol. Its IUPAC name is [(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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,7E,14R,18R)-4-(cyanocarbamoyl)-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: 25116157
• Molecular Formula: C33H41FN6O7
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.30
• IUPAC Name: [(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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)N[C@@H]1CCCCC/C=C/C2C[C@@]2(C(=O)NC#N)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C33H41FN6O7/c1-32(2,3)47-30(44)37-25-13-8-6-4-5-7-11-21-15-33(21,29(43)36-19-35)38-27(41)26-14-22(17-40(26)28(25)42)46-31(45)39-16-20-10-9-12-24(34)23(20)18-39/h7,9-12,21-22,25-26H,4-6,8,13-18H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)/b11-7+/t21?,22-,25-,26+,33-/m1/s1
• InChIKey: RUKKKNYADAEPTC-MEMOEIRVSA-N
• XLogP: 3.13
• TPSA: 170.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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,7E,14R,18R)-4-(cyanocarbamoyl)-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 25116157) is [(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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,7E,14R,18R)-4-(cyanocarbamoyl)-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,7E,14R,18R)-4-(cyanocarbamoyl)-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)N[C@@H]1CCCCC/C=C/C2C[C@@]2(C(=O)NC#N)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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 RUKKKNYADAEPTC-MEMOEIRVSA-N. The full InChI is InChI=1S/C33H41FN6O7/c1-32(2,3)47-30(44)37-25-13-8-6-4-5-7-11-21-15-33(21,29(43)36-19-35)38-27(41)26-14-22(17-40(26)28(25)42)46-31(45)39-16-20-10-9-12-24(34)23(20)18-39/h7,9-12,21-22,25-26H,4-6,8,13-18H2,1-3H3,(H,36,43)(H,37,44)(H,38,41)/b11-7+/t21?,22-,25-,26+,33-/m1/s1.

What are the key properties of [(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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,7E,14R,18R)-4-(cyanocarbamoyl)-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 652.72 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,7E,14R,18R)-4-(cyanocarbamoyl)-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 25116157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).