(2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal

C19H19F3N4O5 — CID 163871942

About (2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal

(2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal (PubChem CID 163871942) has the molecular formula C19H19F3N4O5 and a molecular weight of 440.38 g/mol. Its IUPAC name is (2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal
• PubChem CID: 163871942
• Molecular Formula: C19H19F3N4O5
• Molecular Weight: 440.38 g/mol
• Exact Mass: 440.13
• IUPAC Name: (2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal
• SMILES: C[C@](C=O)(CO)Nc1ccc2c(c1)OCCn1c-2nc(N2C(=O)OC[C@H]2C(F)F)c1F
• InChI: InChI=1S/C19H19F3N4O5/c1-19(8-27,9-28)24-10-2-3-11-13(6-10)30-5-4-25-15(22)17(23-16(11)25)26-12(14(20)21)7-31-18(26)29/h2-3,6,8,12,14,24,28H,4-5,7,9H2,1H3/t12-,19-/m0/s1
• InChIKey: PLOJPJBIIAPMKY-BUXKBTBVSA-N
• XLogP: 2.03
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.38
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal (CID 163871942) is (2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal.

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

The canonical SMILES for (2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal is C[C@](C=O)(CO)Nc1ccc2c(c1)OCCn1c-2nc(N2C(=O)OC[C@H]2C(F)F)c1F.

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

The InChIKey is PLOJPJBIIAPMKY-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H19F3N4O5/c1-19(8-27,9-28)24-10-2-3-11-13(6-10)30-5-4-25-15(22)17(23-16(11)25)26-12(14(20)21)7-31-18(26)29/h2-3,6,8,12,14,24,28H,4-5,7,9H2,1H3/t12-,19-/m0/s1.

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

(2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal has a molecular weight of 440.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-hydroxy-2-methylpropanal is sourced from PubChem (CID 163871942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).