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

C47H62F4N2O7Si2 — CID 10819535

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

(4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10819535) has the molecular formula C47H62F4N2O7Si2 and a molecular weight of 899.18 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-1,3-bis[[4-(hydroxymethyl)phenyl]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]-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• PubChem CID: 10819535
• Molecular Formula: C47H62F4N2O7Si2
• Molecular Weight: 899.18 g/mol
• Exact Mass: 898.40
• IUPAC Name: (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-1,3-bis[[4-(hydroxymethyl)phenyl]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)N(Cc2ccc(CO)cc2)C(=O)N(Cc2ccc(CO)cc2)[C@@H]1Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C47H62F4N2O7Si2/c1-61(2,3)21-19-57-31-59-45-43(25-37-15-17-39(48)41(50)23-37)52(27-33-7-11-35(29-54)12-8-33)47(56)53(28-34-9-13-36(30-55)14-10-34)44(26-38-16-18-40(49)42(51)24-38)46(45)60-32-58-20-22-62(4,5)6/h7-18,23-24,43-46,54-55H,19-22,25-32H2,1-6H3/t43-,44-,45+,46+/m1/s1
• InChIKey: GRTAOFATPIDMRM-NLBJKKAISA-N
• XLogP: 9.28
• TPSA: 100.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.18
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-1,3-bis[[4-(hydroxymethyl)phenyl]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]-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10819535) is (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-1,3-bis[[4-(hydroxymethyl)phenyl]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]-1,3-bis[[4-(hydroxymethyl)phenyl]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]-1,3-bis[[4-(hydroxymethyl)phenyl]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)N(Cc2ccc(CO)cc2)C(=O)N(Cc2ccc(CO)cc2)[C@@H]1Cc1ccc(F)c(F)c1.

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

The InChIKey is GRTAOFATPIDMRM-NLBJKKAISA-N. The full InChI is InChI=1S/C47H62F4N2O7Si2/c1-61(2,3)21-19-57-31-59-45-43(25-37-15-17-39(48)41(50)23-37)52(27-33-7-11-35(29-54)12-8-33)47(56)53(28-34-9-13-36(30-55)14-10-34)44(26-38-16-18-40(49)42(51)24-38)46(45)60-32-58-20-22-62(4,5)6/h7-18,23-24,43-46,54-55H,19-22,25-32H2,1-6H3/t43-,44-,45+,46+/m1/s1.

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

(4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 899.18 g/mol, XLogP of 9.28, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-4,7-bis[(3,4-difluorophenyl)methyl]-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10819535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).