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

C20H21F3N4O5 — CID 157310645

About 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)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-methoxypyrazin-2-yl)ethanone;formic acid (PubChem CID 157310645) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 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-methoxypyrazin-2-yl)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-methoxypyrazin-2-yl)ethanone;formic acid
• PubChem CID: 157310645
• Molecular Formula: C20H21F3N4O5
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.15
• IUPAC Name: 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;formic acid
• SMILES: COc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)COCC3(F)F)c2)cn1.O=CO
• InChI: InChI=1S/C19H19F3N4O3.CH2O2/c1-18(19(21,22)10-29-9-16(23)26-18)12-5-11(3-4-13(12)20)6-15(27)14-7-25-17(28-2)8-24-14;2-1-3/h3-5,7-8H,6,9-10H2,1-2H3,(H2,23,26);1H,(H,2,3)/t18-;/m1./s1
• InChIKey: BCZQINKBQNTKTD-GMUIIQOCSA-N
• XLogP: 1.99
• TPSA: 136.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	1.99
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 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)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-methoxypyrazin-2-yl)ethanone;formic acid (CID 157310645) is 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)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-methoxypyrazin-2-yl)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-methoxypyrazin-2-yl)ethanone;formic acid is COc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)COCC3(F)F)c2)cn1.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-methoxypyrazin-2-yl)ethanone;formic acid?

The InChIKey is BCZQINKBQNTKTD-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H19F3N4O3.CH2O2/c1-18(19(21,22)10-29-9-16(23)26-18)12-5-11(3-4-13(12)20)6-15(27)14-7-25-17(28-2)8-24-14;2-1-3/h3-5,7-8H,6,9-10H2,1-2H3,(H2,23,26);1H,(H,2,3)/t18-;/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-methoxypyrazin-2-yl)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-methoxypyrazin-2-yl)ethanone;formic acid has a molecular weight of 454.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxypyrazin-2-yl)ethanone;formic acid is sourced from PubChem (CID 157310645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).