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

C45H60F2N2O5Si2 — CID 10771661

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10771661) has the molecular formula C45H60F2N2O5Si2 and a molecular weight of 803.15 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• PubChem CID: 10771661
• Molecular Formula: C45H60F2N2O5Si2
• Molecular Weight: 803.15 g/mol
• Exact Mass: 802.40
• IUPAC Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl)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](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)N(Cc2ccc(F)cc2)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C45H60F2N2O5Si2/c1-55(2,3)27-25-51-33-53-43-41(29-35-13-9-7-10-14-35)48(31-37-17-21-39(46)22-18-37)45(50)49(32-38-19-23-40(47)24-20-38)42(30-36-15-11-8-12-16-36)44(43)54-34-52-26-28-56(4,5)6/h7-24,41-44H,25-34H2,1-6H3/t41-,42-,43+,44+/m1/s1
• InChIKey: HFMYCPNBHMWCTO-QHQGJXSCSA-N
• XLogP: 10.02
• TPSA: 60.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.15
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
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-dibenzyl-1,3-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10771661) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

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

The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl)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](Cc2ccccc2)N(Cc2ccc(F)cc2)C(=O)N(Cc2ccc(F)cc2)[C@@H]1Cc1ccccc1.

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

The InChIKey is HFMYCPNBHMWCTO-QHQGJXSCSA-N. The full InChI is InChI=1S/C45H60F2N2O5Si2/c1-55(2,3)27-25-51-33-53-43-41(29-35-13-9-7-10-14-35)48(31-37-17-21-39(46)22-18-37)45(50)49(32-38-19-23-40(47)24-20-38)42(30-36-15-11-8-12-16-36)44(43)54-34-52-26-28-56(4,5)6/h7-24,41-44H,25-34H2,1-6H3/t41-,42-,43+,44+/m1/s1.

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 803.15 g/mol, XLogP of 10.02, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10771661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).