(2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

C19H18F2N6O4 — CID 166662172

About (2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

(2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide (PubChem CID 166662172) has the molecular formula C19H18F2N6O4 and a molecular weight of 432.39 g/mol. Its IUPAC name is (2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
• PubChem CID: 166662172
• Molecular Formula: C19H18F2N6O4
• Molecular Weight: 432.39 g/mol
• Exact Mass: 432.14
• IUPAC Name: (2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
• SMILES: C[C@H](Nc1ccc2c(c1)OCCn1c-2nc(N2C(=O)OCC2C(F)F)c1C#N)C(N)=O
• InChI: InChI=1S/C19H18F2N6O4/c1-9(16(23)28)24-10-2-3-11-14(6-10)30-5-4-26-12(7-22)18(25-17(11)26)27-13(15(20)21)8-31-19(27)29/h2-3,6,9,13,15,24H,4-5,8H2,1H3,(H2,23,28)/t9-,13?/m0/s1
• InChIKey: ARELZYIGYOMYAD-LLTODGECSA-N
• XLogP: 1.69
• TPSA: 135.50 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	432.39
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide (CID 166662172) is (2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide.

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

The canonical SMILES for (2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide is C[C@H](Nc1ccc2c(c1)OCCn1c-2nc(N2C(=O)OCC2C(F)F)c1C#N)C(N)=O.

What is the InChIKey of (2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?

The InChIKey is ARELZYIGYOMYAD-LLTODGECSA-N. The full InChI is InChI=1S/C19H18F2N6O4/c1-9(16(23)28)24-10-2-3-11-14(6-10)30-5-4-26-12(7-22)18(25-17(11)26)27-13(15(20)21)8-31-19(27)29/h2-3,6,9,13,15,24H,4-5,8H2,1H3,(H2,23,28)/t9-,13?/m0/s1.

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

(2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide has a molecular weight of 432.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-cyano-2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide is sourced from PubChem (CID 166662172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).