N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate

C₅₀H₆₉ClF₂N₁₀O₅Si₂ — CID 158854384

About N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate

N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate (PubChem CID 158854384) has the molecular formula C₅₀H₆₉ClF₂N₁₀O₅Si₂ and a molecular weight of 1019.79 g/mol. Its IUPAC name is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate
• PubChem CID: 158854384
• Molecular Formula: C₅₀H₆₉ClF₂N₁₀O₅Si₂
• Molecular Weight: 1019.79 g/mol
• Exact Mass: 1018.46
• IUPAC Name: N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(NC(=O)N2CCCN(c3ccc(F)cn3)CC2)nc1.CC(C)(C)[Si](C)(C)Oc1ccc(NC(=O)Oc2ccc(F)cc2)nc1.Clc1ccc(N2CCCNCC2)nc1
• InChI: InChI=1S/C22H32FN5O2Si.C18H23FN2O3Si.C10H14ClN3/c1-22(2,3)31(4,5)30-18-8-9-19(24-16-18)26-21(29)28-12-6-11-27(13-14-28)20-10-7-17(23)15-25-20;1-18(2,3)25(4,5)24-15-10-11-16(20-12-15)21-17(22)23-14-8-6-13(19)7-9-14;11-9-2-3-10(13-8-9)14-6-1-4-12-5-7-14/h7-10,15-16H,6,11-14H2,1-5H3,(H,24,26,29);6-12H,1-5H3,(H,20,21,22);2-3,8,12H,1,4-7H2
• InChIKey: IZVWMXWNYJFOBC-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 159.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.79
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate?

The IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate (CID 158854384) is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate.

What is the SMILES notation for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate?

The canonical SMILES for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate is CC(C)(C)[Si](C)(C)Oc1ccc(NC(=O)N2CCCN(c3ccc(F)cn3)CC2)nc1.CC(C)(C)[Si](C)(C)Oc1ccc(NC(=O)Oc2ccc(F)cc2)nc1.Clc1ccc(N2CCCNCC2)nc1.

What is the InChIKey of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate?

The InChIKey is IZVWMXWNYJFOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2Si.C18H23FN2O3Si.C10H14ClN3/c1-22(2,3)31(4,5)30-18-8-9-19(24-16-18)26-21(29)28-12-6-11-27(13-14-28)20-10-7-17(23)15-25-20;1-18(2,3)25(4,5)24-15-10-11-16(20-12-15)21-17(22)23-14-8-6-13(19)7-9-14;11-9-2-3-10(13-8-9)14-6-1-4-12-5-7-14/h7-10,15-16H,6,11-14H2,1-5H3,(H,24,26,29);6-12H,1-5H3,(H,20,21,22);2-3,8,12H,1,4-7H2.

What are the key properties of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate?

N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate has a molecular weight of 1019.79 g/mol, XLogP of 11.49, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxamide;1-(5-chloro-2-pyridinyl)-1,4-diazepane;(4-fluorophenyl) N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]carbamate is sourced from PubChem (CID 158854384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158854384 — identifiers, structure, computed properties (public domain)

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