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

C33H41FN4O5 — CID 175406404

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

tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 175406404) has the molecular formula C33H41FN4O5 and a molecular weight of 592.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 175406404
• Molecular Formula: C33H41FN4O5
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.31
• IUPAC Name: tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• SMILES: CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)[C@]4(C(C)(C)C)CN(C(=O)OC(C)(C)C)CCCO4)c(F)c3)cc2C1=O
• InChI: InChI=1S/C33H41FN4O5/c1-31(2,3)33(20-38(13-8-14-42-33)30(41)43-32(4,5)6)29(40)36-25(18-35)15-23-11-9-22(17-27(23)34)21-10-12-24-19-37(7)28(39)26(24)16-21/h9-12,16-17,25H,8,13-15,19-20H2,1-7H3,(H,36,40)/t25?,33-/m0/s1
• InChIKey: HHENALOWEDMPJE-ZEWJHAJUSA-N
• XLogP: 5.07
• TPSA: 111.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 175406404) is tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)[C@]4(C(C)(C)C)CN(C(=O)OC(C)(C)C)CCCO4)c(F)c3)cc2C1=O.

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

The InChIKey is HHENALOWEDMPJE-ZEWJHAJUSA-N. The full InChI is InChI=1S/C33H41FN4O5/c1-31(2,3)33(20-38(13-8-14-42-33)30(41)43-32(4,5)6)29(40)36-25(18-35)15-23-11-9-22(17-27(23)34)21-10-12-24-19-37(7)28(39)26(24)16-21/h9-12,16-17,25H,8,13-15,19-20H2,1-7H3,(H,36,40)/t25?,33-/m0/s1.

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

tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 592.71 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-tert-butyl-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 175406404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).