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

C39H60F2N2O5Si2 — CID 10771235

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

(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10771235) has the molecular formula C39H60F2N2O5Si2 and a molecular weight of 731.09 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• PubChem CID: 10771235
• Molecular Formula: C39H60F2N2O5Si2
• Molecular Weight: 731.09 g/mol
• Exact Mass: 730.40
• IUPAC Name: (4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-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](Cc2ccc(F)cc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccc(F)cc1
• InChI: InChI=1S/C39H60F2N2O5Si2/c1-49(2,3)21-19-45-27-47-37-35(23-29-11-15-33(40)16-12-29)42(25-31-7-8-31)39(44)43(26-32-9-10-32)36(24-30-13-17-34(41)18-14-30)38(37)48-28-46-20-22-50(4,5)6/h11-18,31-32,35-38H,7-10,19-28H2,1-6H3/t35-,36-,37+,38+/m1/s1
• InChIKey: FZPCDPIJRPCCNK-RNATXAOGSA-N
• XLogP: 8.44
• TPSA: 60.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.09
LogP ≤ 5	8.44
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)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The IUPAC name of (4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10771235) is (4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

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

The canonical SMILES for (4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-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](Cc2ccc(F)cc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccc(F)cc1.

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

The InChIKey is FZPCDPIJRPCCNK-RNATXAOGSA-N. The full InChI is InChI=1S/C39H60F2N2O5Si2/c1-49(2,3)21-19-45-27-47-37-35(23-29-11-15-33(40)16-12-29)42(25-31-7-8-31)39(44)43(26-32-9-10-32)36(24-30-13-17-34(41)18-14-30)38(37)48-28-46-20-22-50(4,5)6/h11-18,31-32,35-38H,7-10,19-28H2,1-6H3/t35-,36-,37+,38+/m1/s1.

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

(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 731.09 g/mol, XLogP of 8.44, 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)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10771235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).