(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid

C20H20F2N4O5 — CID 176524740

About (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid

(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid (PubChem CID 176524740) has the molecular formula C20H20F2N4O5 and a molecular weight of 434.40 g/mol. Its IUPAC name is (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
• PubChem CID: 176524740
• Molecular Formula: C20H20F2N4O5
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.14
• IUPAC Name: (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
• SMILES: Cc1c(N2C(=C=O)OC[C@H]2C(F)F)nc2n1CCOc1cc(N[C@@H](C)C(=O)O)ccc1-2
• InChI: InChI=1S/C20H20F2N4O5/c1-10(20(28)29)23-12-3-4-13-15(7-12)30-6-5-25-11(2)18(24-19(13)25)26-14(17(21)22)9-31-16(26)8-27/h3-4,7,10,14,17,23H,5-6,9H2,1-2H3,(H,28,29)/t10-,14-/m0/s1
• InChIKey: ANMUGAXYLUYCIA-HZMBPMFUSA-N
• XLogP: 2.28
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.40
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid (CID 176524740) is (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid is Cc1c(N2C(=C=O)OC[C@H]2C(F)F)nc2n1CCOc1cc(N[C@@H](C)C(=O)O)ccc1-2.

What is the InChIKey of (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid?

The InChIKey is ANMUGAXYLUYCIA-HZMBPMFUSA-N. The full InChI is InChI=1S/C20H20F2N4O5/c1-10(20(28)29)23-12-3-4-13-15(7-12)30-6-5-25-11(2)18(24-19(13)25)26-14(17(21)22)9-31-16(26)8-27/h3-4,7,10,14,17,23H,5-6,9H2,1-2H3,(H,28,29)/t10-,14-/m0/s1.

What are the key properties of (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid?

(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid has a molecular weight of 434.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid is sourced from PubChem (CID 176524740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).