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

C33H32F2N2O3 — CID 463339

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 463339) has the molecular formula C33H32F2N2O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
• PubChem CID: 463339
• Molecular Formula: C33H32F2N2O3
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
• SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3F)CC4=CC=CC=C4F)CC5=CC=CC=C5)O)O
• InChI: InChI=1S/C33H32F2N2O3/c34-27-17-9-7-15-25(27)21-36-29(19-23-11-3-1-4-12-23)31(38)32(39)30(20-24-13-5-2-6-14-24)37(33(36)40)22-26-16-8-10-18-28(26)35/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1
• InChIKey: DCGZDWXALWANQB-ZRTHHSRSSA-N
• XLogP: 5.50
• TPSA: 64.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: 728

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one (CID 463339) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one.

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

The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one is C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3F)CC4=CC=CC=C4F)CC5=CC=CC=C5)O)O.

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

The InChIKey is DCGZDWXALWANQB-ZRTHHSRSSA-N. The full InChI is InChI=1S/C33H32F2N2O3/c34-27-17-9-7-15-25(27)21-36-29(19-23-11-3-1-4-12-23)31(38)32(39)30(20-24-13-5-2-6-14-24)37(33(36)40)22-26-16-8-10-18-28(26)35/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1.

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 542.60 g/mol, XLogP of 5.50, 8 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-dibenzyl-1,3-bis[(2-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 463339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).