N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide

C24H23F3N4O5 — CID 176825619

About N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide

N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide (PubChem CID 176825619) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide
• PubChem CID: 176825619
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide
• SMILES: Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNCC(O)(C(F)(F)F)CO4)cc3)cc21
• InChI: InChI=1S/C24H23F3N4O5/c1-31-18-9-16(6-7-19(18)36-22(31)33)15-4-2-14(3-5-15)8-17(10-28)30-21(32)20-11-29-12-23(34,13-35-20)24(25,26)27/h2-7,9,17,20,29,34H,8,11-13H2,1H3,(H,30,32)
• InChIKey: ZYWHEVTXJWLHAU-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 129.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide (CID 176825619) is N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide.

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

The canonical SMILES for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNCC(O)(C(F)(F)F)CO4)cc3)cc21.

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

The InChIKey is ZYWHEVTXJWLHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-31-18-9-16(6-7-19(18)36-22(31)33)15-4-2-14(3-5-15)8-17(10-28)30-21(32)20-11-29-12-23(34,13-35-20)24(25,26)27/h2-7,9,17,20,29,34H,8,11-13H2,1H3,(H,30,32).

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

N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 176825619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).