tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C28H31FN4O5 — CID 175406186

About tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 175406186) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 175406186
• Molecular Formula: C28H31FN4O5
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.23
• IUPAC Name: tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCO[C@H](C(=O)NC(C#N)Cc2ccc(-c3ccc4c(c3)C(=O)NC4)cc2F)C1
• InChI: InChI=1S/C28H31FN4O5/c1-28(2,3)38-27(36)33-9-4-10-37-24(16-33)26(35)32-21(14-30)11-19-7-5-18(13-23(19)29)17-6-8-20-15-31-25(34)22(20)12-17/h5-8,12-13,21,24H,4,9-11,15-16H2,1-3H3,(H,31,34)(H,32,35)/t21?,24-/m0/s1
• InChIKey: QYVFWFSPYQUXPO-FHZUCYEKSA-N
• XLogP: 3.31
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 175406186) is tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCO[C@H](C(=O)NC(C#N)Cc2ccc(-c3ccc4c(c3)C(=O)NC4)cc2F)C1.

What is the InChIKey of tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The InChIKey is QYVFWFSPYQUXPO-FHZUCYEKSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-28(2,3)38-27(36)33-9-4-10-37-24(16-33)26(35)32-21(14-30)11-19-7-5-18(13-23(19)29)17-6-8-20-15-31-25(34)22(20)12-17/h5-8,12-13,21,24H,4,9-11,15-16H2,1-3H3,(H,31,34)(H,32,35)/t21?,24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 175406186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).