N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide

C29H31FN2O5 — CID 93120504

About N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide

N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 93120504) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 93120504
• Molecular Formula: C29H31FN2O5
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(CCc2ccc(OC)c(OC)c2)C1=O
• InChI: InChI=1S/C29H31FN2O5/c1-4-24-29(34)32(14-13-20-7-11-26(35-2)27(15-20)36-3)18-21-17-23(10-12-25(21)37-24)31-28(33)16-19-5-8-22(30)9-6-19/h5-12,15,17,24H,4,13-14,16,18H2,1-3H3,(H,31,33)/t24-/m1/s1
• InChIKey: SZZPPHXOFSTSLI-XMMPIXPASA-N
• XLogP: 4.77
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide (CID 93120504) is N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide is CC[C@H]1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(CCc2ccc(OC)c(OC)c2)C1=O.

What is the InChIKey of N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide?

The InChIKey is SZZPPHXOFSTSLI-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-4-24-29(34)32(14-13-20-7-11-26(35-2)27(15-20)36-3)18-21-17-23(10-12-25(21)37-24)31-28(33)16-19-5-8-22(30)9-6-19/h5-12,15,17,24H,4,13-14,16,18H2,1-3H3,(H,31,33)/t24-/m1/s1.

What are the key properties of N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide?

N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 506.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 93120504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).