iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C42H35F2IN4O9 — CID 134507162

About iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 134507162) has the molecular formula C42H35F2IN4O9 and a molecular weight of 904.66 g/mol. Its IUPAC name is iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 134507162
• Molecular Formula: C42H35F2IN4O9
• Molecular Weight: 904.66 g/mol
• Exact Mass: 904.14
• IUPAC Name: iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(F)cc4)C[C@H]1[C@H](O)N3C(=O)OI)N=C[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O
• InChI: InChI=1S/C42H35F2IN4O9/c1-54-35-16-30-32(46-20-29-14-25(21-47(29)39(30)50)23-4-8-27(43)9-5-23)18-37(35)56-12-3-13-57-38-19-33-31(17-36(38)55-2)40(51)48-22-26(24-6-10-28(44)11-7-24)15-34(48)41(52)49(33)42(53)58-45/h4-11,16-22,29,34,41,52H,3,12-15H2,1-2H3/t29-,34-,41-/m0/s1
• InChIKey: XSBMSYKWHSLOBY-CAXZCMNGSA-N
• XLogP: 7.68
• TPSA: 139.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.66
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 134507162) is iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(F)cc4)C[C@H]1[C@H](O)N3C(=O)OI)N=C[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O.

What is the InChIKey of iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is XSBMSYKWHSLOBY-CAXZCMNGSA-N. The full InChI is InChI=1S/C42H35F2IN4O9/c1-54-35-16-30-32(46-20-29-14-25(21-47(29)39(30)50)23-4-8-27(43)9-5-23)18-37(35)56-12-3-13-57-38-19-33-31(17-36(38)55-2)40(51)48-22-26(24-6-10-28(44)11-7-24)15-34(48)41(52)49(33)42(53)58-45/h4-11,16-22,29,34,41,52H,3,12-15H2,1-2H3/t29-,34-,41-/m0/s1.

What are the key properties of iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 904.66 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 134507162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).