2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid

C22H21F6N3O5 — CID 159456669

About 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid

2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid (PubChem CID 159456669) has the molecular formula C22H21F6N3O5 and a molecular weight of 521.41 g/mol. Its IUPAC name is 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid.

Molecular Properties

• Compound Name: 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid
• PubChem CID: 159456669
• Molecular Formula: C22H21F6N3O5
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.14
• IUPAC Name: 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid
• SMILES: C[C@]1(c2cc(CC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)COCC1(F)F.O=CO
• InChI: InChI=1S/C21H19F6N3O3.CH2O2/c1-19(20(23,24)10-32-9-18(28)30-19)14-6-12(2-4-15(14)22)7-17(31)16-5-3-13(8-29-16)33-11-21(25,26)27;2-1-3/h2-6,8H,7,9-11H2,1H3,(H2,28,30);1H,(H,2,3)/t19-;/m1./s1
• InChIKey: LUBHHWNHEUEQCI-FSRHSHDFSA-N
• XLogP: 3.53
• TPSA: 124.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid?

The IUPAC name of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid (CID 159456669) is 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid.

What is the SMILES notation for 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid?

The canonical SMILES for 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid is C[C@]1(c2cc(CC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)COCC1(F)F.O=CO.

What is the InChIKey of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid?

The InChIKey is LUBHHWNHEUEQCI-FSRHSHDFSA-N. The full InChI is InChI=1S/C21H19F6N3O3.CH2O2/c1-19(20(23,24)10-32-9-18(28)30-19)14-6-12(2-4-15(14)22)7-17(31)16-5-3-13(8-29-16)33-11-21(25,26)27;2-1-3/h2-6,8H,7,9-11H2,1H3,(H2,28,30);1H,(H,2,3)/t19-;/m1./s1.

What are the key properties of 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid?

2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid has a molecular weight of 521.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid is sourced from PubChem (CID 159456669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).