(6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid

C25H26ClFN4O4 — CID 66975356

About (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid

(6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975356) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
• PubChem CID: 66975356
• Molecular Formula: C25H26ClFN4O4
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.16
• IUPAC Name: (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
• SMILES: CC(C)(C)C1CN(C(=O)O)C[C@@H](CNc2nc3c(C#N)cccc3o2)[C@H](c2ccc(Cl)c(F)c2)O1
• InChI: InChI=1S/C25H26ClFN4O4/c1-25(2,3)20-13-31(24(32)33)12-16(22(35-20)14-7-8-17(26)18(27)9-14)11-29-23-30-21-15(10-28)5-4-6-19(21)34-23/h4-9,16,20,22H,11-13H2,1-3H3,(H,29,30)(H,32,33)/t16-,20?,22+/m1/s1
• InChIKey: GHJPGYJLANRSKN-JRSXHVCQSA-N
• XLogP: 5.69
• TPSA: 111.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?

The IUPAC name of (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid (CID 66975356) is (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid.

What is the SMILES notation for (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?

The canonical SMILES for (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@@H](CNc2nc3c(C#N)cccc3o2)[C@H](c2ccc(Cl)c(F)c2)O1.

What is the InChIKey of (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?

The InChIKey is GHJPGYJLANRSKN-JRSXHVCQSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-25(2,3)20-13-31(24(32)33)12-16(22(35-20)14-7-8-17(26)18(27)9-14)11-29-23-30-21-15(10-28)5-4-6-19(21)34-23/h4-9,16,20,22H,11-13H2,1-3H3,(H,29,30)(H,32,33)/t16-,20?,22+/m1/s1.

What are the key properties of (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid?

(6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 500.96 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).