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

C25H27FN4O5 — CID 163209483

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

(2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide (PubChem CID 163209483) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is (2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide
• PubChem CID: 163209483
• Molecular Formula: C25H27FN4O5
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.20
• IUPAC Name: (2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide
• SMILES: CCO[C@@H]1CNC[C@@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)OC1
• InChI: InChI=1S/C25H27FN4O5/c1-3-33-19-12-28-13-23(34-14-19)24(31)29-18(11-27)8-17-5-4-15(9-20(17)26)16-6-7-22-21(10-16)30(2)25(32)35-22/h4-7,9-10,18-19,23,28H,3,8,12-14H2,1-2H3,(H,29,31)/t18-,19+,23-/m0/s1
• InChIKey: YHVLSBPZWNZZDA-YYDVJCTNSA-N
• XLogP: 1.88
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide (CID 163209483) is (2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide.

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

The canonical SMILES for (2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide is CCO[C@@H]1CNC[C@@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)OC1.

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

The InChIKey is YHVLSBPZWNZZDA-YYDVJCTNSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-3-33-19-12-28-13-23(34-14-19)24(31)29-18(11-27)8-17-5-4-15(9-20(17)26)16-6-7-22-21(10-16)30(2)25(32)35-22/h4-7,9-10,18-19,23,28H,3,8,12-14H2,1-2H3,(H,29,31)/t18-,19+,23-/m0/s1.

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

(2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-ethoxy-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 163209483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).