2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide

C28H29FN4O3 — CID 118754171

About 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide

2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 118754171) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 118754171
• Molecular Formula: C28H29FN4O3
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.22
• IUPAC Name: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: O=C1CC[C@@H](CN(Cc2ccncc2)C(=O)CN2Cc3ccccc3OC(c3ccccc3F)C2)N1
• InChI: InChI=1S/C28H29FN4O3/c29-24-7-3-2-6-23(24)26-18-32(16-21-5-1-4-8-25(21)36-26)19-28(35)33(15-20-11-13-30-14-12-20)17-22-9-10-27(34)31-22/h1-8,11-14,22,26H,9-10,15-19H2,(H,31,34)/t22-,26?/m0/s1
• InChIKey: FKNOUCWANMCGMF-CHQVSRGASA-N
• XLogP: 3.46
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide (CID 118754171) is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide?

The canonical SMILES for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide is O=C1CC[C@@H](CN(Cc2ccncc2)C(=O)CN2Cc3ccccc3OC(c3ccccc3F)C2)N1.

What is the InChIKey of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is FKNOUCWANMCGMF-CHQVSRGASA-N. The full InChI is InChI=1S/C28H29FN4O3/c29-24-7-3-2-6-23(24)26-18-32(16-21-5-1-4-8-25(21)36-26)19-28(35)33(15-20-11-13-30-14-12-20)17-22-9-10-27(34)31-22/h1-8,11-14,22,26H,9-10,15-19H2,(H,31,34)/t22-,26?/m0/s1.

What are the key properties of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide?

2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 488.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 118754171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).