N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide

C23H19F3N2O3S — CID 93120442

About N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide

N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide (PubChem CID 93120442) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide
• PubChem CID: 93120442
• Molecular Formula: C23H19F3N2O3S
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.11
• IUPAC Name: N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide
• SMILES: C[C@H]1Oc2ccc(NC(=O)c3cccs3)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C23H19F3N2O3S/c1-14-22(30)28(12-15-4-2-5-17(10-15)23(24,25)26)13-16-11-18(7-8-19(16)31-14)27-21(29)20-6-3-9-32-20/h2-11,14H,12-13H2,1H3,(H,27,29)/t14-/m1/s1
• InChIKey: FONZQYNHWBSJQV-CQSZACIVSA-N
• XLogP: 5.33
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide (CID 93120442) is N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide is C[C@H]1Oc2ccc(NC(=O)c3cccs3)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O.

What is the InChIKey of N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide?

The InChIKey is FONZQYNHWBSJQV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-14-22(30)28(12-15-4-2-5-17(10-15)23(24,25)26)13-16-11-18(7-8-19(16)31-14)27-21(29)20-6-3-9-32-20/h2-11,14H,12-13H2,1H3,(H,27,29)/t14-/m1/s1.

What are the key properties of N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide?

N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 93120442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).