N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide

C27H25F3N2O4 — CID 93124131

About N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide

N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide (PubChem CID 93124131) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 93124131
• Molecular Formula: C27H25F3N2O4
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2CN(Cc2cccc(OC)c2)C1=O
• InChI: InChI=1S/C27H25F3N2O4/c1-3-23-26(34)32(15-17-5-4-6-22(13-17)35-2)16-19-14-21(11-12-24(19)36-23)31-25(33)18-7-9-20(10-8-18)27(28,29)30/h4-14,23H,3,15-16H2,1-2H3,(H,31,33)/t23-/m1/s1
• InChIKey: YFMTVPWGTDIJLJ-HSZRJFAPSA-N
• XLogP: 5.67
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide (CID 93124131) is N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide is CC[C@H]1Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2CN(Cc2cccc(OC)c2)C1=O.

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

The InChIKey is YFMTVPWGTDIJLJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-3-23-26(34)32(15-17-5-4-6-22(13-17)35-2)16-19-14-21(11-12-24(19)36-23)31-25(33)18-7-9-20(10-8-18)27(28,29)30/h4-14,23H,3,15-16H2,1-2H3,(H,31,33)/t23-/m1/s1.

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

N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 498.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 93124131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).