[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C35H47FN5O8P — CID 25016187

About [(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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 25016187) has the molecular formula C35H47FN5O8P and a molecular weight of 715.76 g/mol. Its IUPAC name is [(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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: 25016187
• Molecular Formula: C35H47FN5O8P
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.31
• IUPAC Name: [(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CP(C)(=O)NC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C35H47FN5O8P/c1-50(2,47)39-32(44)35-18-23(35)12-6-4-3-5-7-16-28(37-33(45)48-24-13-8-9-14-24)31(43)41-20-25(17-29(41)30(42)38-35)49-34(46)40-19-22-11-10-15-27(36)26(22)21-40/h6,10-12,15,23-25,28-29H,3-5,7-9,13-14,16-21H2,1-2H3,(H,37,45)(H,38,42)(H,39,44,47)/b12-6-/t23?,25-,28+,29+,35-/m1/s1
• InChIKey: GRSOAOVBPCTYKS-OFJWFGFJSA-N
• XLogP: 4.33
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 25016187) is [(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CP(C)(=O)NC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2.

What is the InChIKey of [(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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 GRSOAOVBPCTYKS-OFJWFGFJSA-N. The full InChI is InChI=1S/C35H47FN5O8P/c1-50(2,47)39-32(44)35-18-23(35)12-6-4-3-5-7-16-28(37-33(45)48-24-13-8-9-14-24)31(43)41-20-25(17-29(41)30(42)38-35)49-34(46)40-19-22-11-10-15-27(36)26(22)21-40/h6,10-12,15,23-25,28-29H,3-5,7-9,13-14,16-21H2,1-2H3,(H,37,45)(H,38,42)(H,39,44,47)/b12-6-/t23?,25-,28+,29+,35-/m1/s1.

What are the key properties of [(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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 715.76 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(dimethylphosphorylcarbamoyl)-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 25016187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).