6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid

C21H21F3N4O8 — CID 67467717

About 6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid

6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid (PubChem CID 67467717) has the molecular formula C21H21F3N4O8 and a molecular weight of 514.41 g/mol. Its IUPAC name is 6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid.

Molecular Properties

• Compound Name: 6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid
• PubChem CID: 67467717
• Molecular Formula: C21H21F3N4O8
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.13
• IUPAC Name: 6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid
• SMILES: CC1(c2cc(NC(=O)c3ccc(C(=O)O)cn3)ccc2F)N=C(N)COCC1(F)F.O=CO.O=CO
• InChI: InChI=1S/C19H17F3N4O4.2CH2O2/c1-18(19(21,22)9-30-8-15(23)26-18)12-6-11(3-4-13(12)20)25-16(27)14-5-2-10(7-24-14)17(28)29;2*2-1-3/h2-7H,8-9H2,1H3,(H2,23,26)(H,25,27)(H,28,29);2*1H,(H,2,3)
• InChIKey: KMTPYFBBUHMAHN-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 201.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
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 6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid?

The IUPAC name of 6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid (CID 67467717) is 6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid.

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

The canonical SMILES for 6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid is CC1(c2cc(NC(=O)c3ccc(C(=O)O)cn3)ccc2F)N=C(N)COCC1(F)F.O=CO.O=CO.

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

The InChIKey is KMTPYFBBUHMAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4.2CH2O2/c1-18(19(21,22)9-30-8-15(23)26-18)12-6-11(3-4-13(12)20)25-16(27)14-5-2-10(7-24-14)17(28)29;2*2-1-3/h2-7H,8-9H2,1H3,(H2,23,26)(H,25,27)(H,28,29);2*1H,(H,2,3).

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

6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid has a molecular weight of 514.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]carbamoyl]pyridine-3-carboxylic acid;formic acid is sourced from PubChem (CID 67467717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).