4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid

C25H26ClFN2O6 — CID 58339391

About 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid

4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid (PubChem CID 58339391) has the molecular formula C25H26ClFN2O6 and a molecular weight of 504.94 g/mol. Its IUPAC name is 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid
• PubChem CID: 58339391
• Molecular Formula: C25H26ClFN2O6
• Molecular Weight: 504.94 g/mol
• Exact Mass: 504.15
• IUPAC Name: 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid
• SMILES: CC[C@@H](CC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C25H26ClFN2O6/c1-3-14(15-4-6-19(25(33)34)20(27)10-15)11-23(31)29-13-22(30)28-12-17(24(29)32)8-16-9-18(26)5-7-21(16)35-2/h4-7,9-10,14,17H,3,8,11-13H2,1-2H3,(H,28,30)(H,33,34)/t14-,17+/m0/s1
• InChIKey: BWSJYAQMFXXYCM-WMLDXEAASA-N
• XLogP: 3.41
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.94
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid?

The IUPAC name of 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid (CID 58339391) is 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid is CC[C@@H](CC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(F)c1.

What is the InChIKey of 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid?

The InChIKey is BWSJYAQMFXXYCM-WMLDXEAASA-N. The full InChI is InChI=1S/C25H26ClFN2O6/c1-3-14(15-4-6-19(25(33)34)20(27)10-15)11-23(31)29-13-22(30)28-12-17(24(29)32)8-16-9-18(26)5-7-21(16)35-2/h4-7,9-10,14,17H,3,8,11-13H2,1-2H3,(H,28,30)(H,33,34)/t14-,17+/m0/s1.

What are the key properties of 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid?

4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid has a molecular weight of 504.94 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 58339391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).