(4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

C31H46F4N2O5Si2 — CID 10532364

About (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10532364) has the molecular formula C31H46F4N2O5Si2 and a molecular weight of 658.88 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• PubChem CID: 10532364
• Molecular Formula: C31H46F4N2O5Si2
• Molecular Weight: 658.88 g/mol
• Exact Mass: 658.29
• IUPAC Name: (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• SMILES: C[Si](C)(C)CCOCO[C@@H]1[C@@H](OCOCC[Si](C)(C)C)[C@@H](Cc2ccc(F)c(F)c2)NC(=O)N[C@@H]1Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C31H46F4N2O5Si2/c1-43(2,3)13-11-39-19-41-29-27(17-21-7-9-23(32)25(34)15-21)36-31(38)37-28(18-22-8-10-24(33)26(35)16-22)30(29)42-20-40-12-14-44(4,5)6/h7-10,15-16,27-30H,11-14,17-20H2,1-6H3,(H2,36,37,38)/t27-,28-,29+,30+/m1/s1
• InChIKey: VPXGYLUCXRYWQR-XAZDILKDSA-N
• XLogP: 6.47
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.88
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The IUPAC name of (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10532364) is (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

What is the SMILES notation for (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The canonical SMILES for (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is C[Si](C)(C)CCOCO[C@@H]1[C@@H](OCOCC[Si](C)(C)C)[C@@H](Cc2ccc(F)c(F)c2)NC(=O)N[C@@H]1Cc1ccc(F)c(F)c1.

What is the InChIKey of (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The InChIKey is VPXGYLUCXRYWQR-XAZDILKDSA-N. The full InChI is InChI=1S/C31H46F4N2O5Si2/c1-43(2,3)13-11-39-19-41-29-27(17-21-7-9-23(32)25(34)15-21)36-31(38)37-28(18-22-8-10-24(33)26(35)16-22)30(29)42-20-40-12-14-44(4,5)6/h7-10,15-16,27-30H,11-14,17-20H2,1-6H3,(H2,36,37,38)/t27-,28-,29+,30+/m1/s1.

What are the key properties of (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

(4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 658.88 g/mol, XLogP of 6.47, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10532364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).