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

C24H25FN4O5 — CID 175211125

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

(2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-1,4-oxazepane-2-carboxamide (PubChem CID 175211125) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is (2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-1,4-oxazepane-2-carboxamide
• PubChem CID: 175211125
• Molecular Formula: C24H25FN4O5
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.18
• IUPAC Name: (2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-1,4-oxazepane-2-carboxamide
• SMILES: CO[C@@H]1CNC[C@@H](C(=O)NC(C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2F)OC1
• InChI: InChI=1S/C24H25FN4O5/c1-29-20-9-15(5-6-21(20)34-24(29)31)14-3-4-16(19(25)8-14)7-17(10-26)28-23(30)22-12-27-11-18(32-2)13-33-22/h3-6,8-9,17-18,22,27H,7,11-13H2,1-2H3,(H,28,30)/t17?,18-,22+/m1/s1
• InChIKey: VQRPLHQCZSIKJA-CZCIXBEGSA-N
• XLogP: 1.49
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-1,4-oxazepane-2-carboxamide (CID 175211125) is (2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-1,4-oxazepane-2-carboxamide.

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

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

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

The InChIKey is VQRPLHQCZSIKJA-CZCIXBEGSA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-29-20-9-15(5-6-21(20)34-24(29)31)14-3-4-16(19(25)8-14)7-17(10-26)28-23(30)22-12-27-11-18(32-2)13-33-22/h3-6,8-9,17-18,22,27H,7,11-13H2,1-2H3,(H,28,30)/t17?,18-,22+/m1/s1.

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

(2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-1,4-oxazepane-2-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-N-[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-methoxy-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 175211125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).