(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

C20H21F2N5O4 — CID 176524737

About (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide (PubChem CID 176524737) has the molecular formula C20H21F2N5O4 and a molecular weight of 433.42 g/mol. Its IUPAC name is (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
• PubChem CID: 176524737
• Molecular Formula: C20H21F2N5O4
• Molecular Weight: 433.42 g/mol
• Exact Mass: 433.16
• IUPAC Name: (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
• SMILES: Cc1cc2c(cc1N[C@@H](C)C(N)=O)OCCn1cc(N3C(=C=O)OC[C@H]3C(F)F)nc1-2
• InChI: InChI=1S/C20H21F2N5O4/c1-10-5-12-15(6-13(10)24-11(2)19(23)29)30-4-3-26-7-16(25-20(12)26)27-14(18(21)22)9-31-17(27)8-28/h5-7,11,14,18,24H,3-4,9H2,1-2H3,(H2,23,29)/t11-,14-/m0/s1
• InChIKey: YALXBIWPIVRBDT-FZMZJTMJSA-N
• XLogP: 1.68
• TPSA: 111.71 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	433.42
LogP ≤ 5	1.68
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]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?

The IUPAC name of (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide (CID 176524737) is (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide.

What is the SMILES notation for (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?

The canonical SMILES for (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide is Cc1cc2c(cc1N[C@@H](C)C(N)=O)OCCn1cc(N3C(=C=O)OC[C@H]3C(F)F)nc1-2.

What is the InChIKey of (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?

The InChIKey is YALXBIWPIVRBDT-FZMZJTMJSA-N. The full InChI is InChI=1S/C20H21F2N5O4/c1-10-5-12-15(6-13(10)24-11(2)19(23)29)30-4-3-26-7-16(25-20(12)26)27-14(18(21)22)9-31-17(27)8-28/h5-7,11,14,18,24H,3-4,9H2,1-2H3,(H2,23,29)/t11-,14-/m0/s1.

What are the key properties of (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?

(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide has a molecular weight of 433.42 g/mol, XLogP of 1.68, 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]-10-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide is sourced from PubChem (CID 176524737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).