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

C19H17Cl2F3N4O4 — CID 54577143

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

N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid (PubChem CID 54577143) has the molecular formula C19H17Cl2F3N4O4 and a molecular weight of 493.27 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid
• PubChem CID: 54577143
• Molecular Formula: C19H17Cl2F3N4O4
• Molecular Weight: 493.27 g/mol
• Exact Mass: 492.06
• IUPAC Name: N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid
• SMILES: C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)COCC1(F)F.O=CO
• InChI: InChI=1S/C18H15Cl2F3N4O2.CH2O2/c1-17(18(22,23)8-29-7-14(24)27-17)11-5-10(2-3-13(11)21)26-16(28)15-12(20)4-9(19)6-25-15;2-1-3/h2-6H,7-8H2,1H3,(H2,24,27)(H,26,28);1H,(H,2,3)/t17-;/m1./s1
• InChIKey: MBOWQONGSZHOFU-UNTBIKODSA-N
• XLogP: 3.72
• TPSA: 126.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.27
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid (CID 54577143) is N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid.

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

The canonical SMILES for N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid is C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)COCC1(F)F.O=CO.

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

The InChIKey is MBOWQONGSZHOFU-UNTBIKODSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O2.CH2O2/c1-17(18(22,23)8-29-7-14(24)27-17)11-5-10(2-3-13(11)21)26-16(28)15-12(20)4-9(19)6-25-15;2-1-3/h2-6H,7-8H2,1H3,(H2,24,27)(H,26,28);1H,(H,2,3)/t17-;/m1./s1.

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

N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid has a molecular weight of 493.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid is sourced from PubChem (CID 54577143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).