(2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide

C19H19F3N4O3S — CID 157326253

About (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide

(2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide (PubChem CID 157326253) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
• PubChem CID: 157326253
• Molecular Formula: C19H19F3N4O3S
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.11
• IUPAC Name: (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
• SMILES: C[C@H](Cc1ccc2c(c1F)OCCn1cc(N3C(=O)SC[C@H]3C(F)F)nc1-2)C(N)=O
• InChI: InChI=1S/C19H19F3N4O3S/c1-9(17(23)27)6-10-2-3-11-15(14(10)20)29-5-4-25-7-13(24-18(11)25)26-12(16(21)22)8-30-19(26)28/h2-3,7,9,12,16H,4-6,8H2,1H3,(H2,23,27)/t9-,12+/m1/s1
• InChIKey: HVDGCZJVWTUZID-SKDRFNHKSA-N
• XLogP: 3.05
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?

The IUPAC name of (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide (CID 157326253) is (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide.

What is the SMILES notation for (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?

The canonical SMILES for (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide is C[C@H](Cc1ccc2c(c1F)OCCn1cc(N3C(=O)SC[C@H]3C(F)F)nc1-2)C(N)=O.

What is the InChIKey of (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?

The InChIKey is HVDGCZJVWTUZID-SKDRFNHKSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-9(17(23)27)6-10-2-3-11-15(14(10)20)29-5-4-25-7-13(24-18(11)25)26-12(16(21)22)8-30-19(26)28/h2-3,7,9,12,16H,4-6,8H2,1H3,(H2,23,27)/t9-,12+/m1/s1.

What are the key properties of (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?

(2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide has a molecular weight of 440.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide is sourced from PubChem (CID 157326253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).