[(1S,4R,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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

C44H51FN5O10P — CID 25019278

About [(1S,4R,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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 25019278) has the molecular formula C44H51FN5O10P and a molecular weight of 859.89 g/mol. Its IUPAC name is [(1S,4R,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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: 25019278
• Molecular Formula: C44H51FN5O10P
• Molecular Weight: 859.89 g/mol
• Exact Mass: 859.34
• IUPAC Name: [(1S,4R,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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)NP(=O)(Oc2ccccc2)Oc2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C44H51FN5O10P/c1-43(2,3)58-41(54)46-36-23-14-6-4-5-9-17-30-25-44(30,40(53)48-61(56,59-31-18-10-7-11-19-31)60-32-20-12-8-13-21-32)47-38(51)37-24-33(27-50(37)39(36)52)57-42(55)49-26-29-16-15-22-35(45)34(29)28-49/h7-13,15-22,30,33,36-37H,4-6,14,23-28H2,1-3H3,(H,46,54)(H,47,51)(H,48,53,56)/b17-9-/t30?,33-,36+,37+,44-/m1/s1
• InChIKey: YCHNAVZFLALPEC-GVRAIYKOSA-N
• XLogP: 6.92
• TPSA: 181.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.89
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-4-(diphenoxyphosphorylcarbamoyl)-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,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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 25019278) is [(1S,4R,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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)NP(=O)(Oc2ccccc2)Oc2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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 YCHNAVZFLALPEC-GVRAIYKOSA-N. The full InChI is InChI=1S/C44H51FN5O10P/c1-43(2,3)58-41(54)46-36-23-14-6-4-5-9-17-30-25-44(30,40(53)48-61(56,59-31-18-10-7-11-19-31)60-32-20-12-8-13-21-32)47-38(51)37-24-33(27-50(37)39(36)52)57-42(55)49-26-29-16-15-22-35(45)34(29)28-49/h7-13,15-22,30,33,36-37H,4-6,14,23-28H2,1-3H3,(H,46,54)(H,47,51)(H,48,53,56)/b17-9-/t30?,33-,36+,37+,44-/m1/s1.

What are the key properties of [(1S,4R,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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 859.89 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,7Z,14S,18R)-4-(diphenoxyphosphorylcarbamoyl)-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 25019278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).