prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C38H55FN2O6Si2 — CID 140654616

About prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 140654616) has the molecular formula C38H55FN2O6Si2 and a molecular weight of 711.04 g/mol. Its IUPAC name is prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 140654616
• Molecular Formula: C38H55FN2O6Si2
• Molecular Weight: 711.04 g/mol
• Exact Mass: 710.36
• IUPAC Name: prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc2C(=O)N2C=C(c3ccc(F)cc3)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H55FN2O6Si2/c1-14-19-45-37(43)41-31-22-34(46-49(24(2)3,25(4)5)26(6)7)33(44-11)21-30(31)35(42)40-23-28(27-15-17-29(39)18-16-27)20-32(40)36(41)47-48(12,13)38(8,9)10/h14-18,21-26,32,36H,1,19-20H2,2-13H3/t32-,36-/m0/s1
• InChIKey: OOCZCSLVAFRCRS-IKYOIFQTSA-N
• XLogP: 10.13
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.04
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 140654616) is prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc2C(=O)N2C=C(c3ccc(F)cc3)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is OOCZCSLVAFRCRS-IKYOIFQTSA-N. The full InChI is InChI=1S/C38H55FN2O6Si2/c1-14-19-45-37(43)41-31-22-34(46-49(24(2)3,25(4)5)26(6)7)33(44-11)21-30(31)35(42)40-23-28(27-15-17-29(39)18-16-27)20-32(40)36(41)47-48(12,13)38(8,9)10/h14-18,21-26,32,36H,1,19-20H2,2-13H3/t32-,36-/m0/s1.

What are the key properties of prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 711.04 g/mol, XLogP of 10.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4-fluorophenyl)-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 140654616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).