(2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide

C28H31FN4O5S — CID 59604279

About (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide

(2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide (PubChem CID 59604279) has the molecular formula C28H31FN4O5S and a molecular weight of 554.64 g/mol. Its IUPAC name is (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide
• PubChem CID: 59604279
• Molecular Formula: C28H31FN4O5S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.20
• IUPAC Name: (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide
• SMILES: CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@H](C)NC)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
• InChI: InChI=1S/C28H31FN4O5S/c1-5-21-22(8-10-24(26(21)29)39(4,36)37)28(35)33-12-13-38-23-9-6-18(14-20(23)16-33)19-7-11-25(31-15-19)32-27(34)17(2)30-3/h6-11,14-15,17,30H,5,12-13,16H2,1-4H3,(H,31,32,34)/t17-/m0/s1
• InChIKey: YMRXLLLFOKTYAW-KRWDZBQOSA-N
• XLogP: 3.43
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide (CID 59604279) is (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(NC(=O)[C@H](C)NC)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.

What is the InChIKey of (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide?

The InChIKey is YMRXLLLFOKTYAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31FN4O5S/c1-5-21-22(8-10-24(26(21)29)39(4,36)37)28(35)33-12-13-38-23-9-6-18(14-20(23)16-33)19-7-11-25(31-15-19)32-27(34)17(2)30-3/h6-11,14-15,17,30H,5,12-13,16H2,1-4H3,(H,31,32,34)/t17-/m0/s1.

What are the key properties of (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide?

(2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 554.64 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 59604279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).