N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide

C₃₈H₃₈N₈O₃Si — CID 153439763

About N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide

N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide (PubChem CID 153439763) has the molecular formula C₃₈H₃₈N₈O₃Si and a molecular weight of 682.86 g/mol. Its IUPAC name is N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide
• PubChem CID: 153439763
• Molecular Formula: C₃₈H₃₈N₈O₃Si
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.28
• IUPAC Name: N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide
• SMILES: CC(C)(C)[Si](OCC1COc2c(NC(=O)c3cc(-n4cnc(C5CC5)c4)ccn3)cccc2-c2nnnn21)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H38N8O3Si/c1-38(2,3)50(29-11-6-4-7-12-29,30-13-8-5-9-14-30)49-24-28-23-48-35-31(36-42-43-44-46(28)36)15-10-16-32(35)41-37(47)33-21-27(19-20-39-33)45-22-34(40-25-45)26-17-18-26/h4-16,19-22,25-26,28H,17-18,23-24H2,1-3H3,(H,41,47)
• InChIKey: FTGNMKVEXOLSKE-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 121.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide?

The IUPAC name of N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide (CID 153439763) is N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide is CC(C)(C)[Si](OCC1COc2c(NC(=O)c3cc(-n4cnc(C5CC5)c4)ccn3)cccc2-c2nnnn21)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide?

The InChIKey is FTGNMKVEXOLSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O3Si/c1-38(2,3)50(29-11-6-4-7-12-29,30-13-8-5-9-14-30)49-24-28-23-48-35-31(36-42-43-44-46(28)36)15-10-16-32(35)41-37(47)33-21-27(19-20-39-33)45-22-34(40-25-45)26-17-18-26/h4-16,19-22,25-26,28H,17-18,23-24H2,1-3H3,(H,41,47).

What are the key properties of N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide?

N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide has a molecular weight of 682.86 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-(4-cyclopropylimidazol-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 153439763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153439763 — identifiers, structure, computed properties (public domain)

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