tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate

C30H35FN4O7 — CID 163209530

About tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate

tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate (PubChem CID 163209530) has the molecular formula C30H35FN4O7 and a molecular weight of 582.63 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate
• PubChem CID: 163209530
• Molecular Formula: C30H35FN4O7
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.25
• IUPAC Name: tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate
• SMILES: CCO[C@H]1CO[C@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H35FN4O7/c1-6-39-22-15-35(29(38)42-30(2,3)4)16-26(40-17-22)27(36)33-21(14-32)11-20-8-7-18(12-23(20)31)19-9-10-25-24(13-19)34(5)28(37)41-25/h7-10,12-13,21-22,26H,6,11,15-17H2,1-5H3,(H,33,36)/t21-,22+,26-/m0/s1
• InChIKey: KBDOURZCJRWCJC-VRUMLPLGSA-N
• XLogP: 3.53
• TPSA: 136.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate (CID 163209530) is tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate is CCO[C@H]1CO[C@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate?

The InChIKey is KBDOURZCJRWCJC-VRUMLPLGSA-N. The full InChI is InChI=1S/C30H35FN4O7/c1-6-39-22-15-35(29(38)42-30(2,3)4)16-26(40-17-22)27(36)33-21(14-32)11-20-8-7-18(12-23(20)31)19-9-10-25-24(13-19)34(5)28(37)41-25/h7-10,12-13,21-22,26H,6,11,15-17H2,1-5H3,(H,33,36)/t21-,22+,26-/m0/s1.

What are the key properties of tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate?

tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate has a molecular weight of 582.63 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 163209530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).