N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide

C16H20F3N3O3 — CID 54577576

IUPACN-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)COCC2(F)F)c1
InChIInChI=1S/C16H20F3N3O3/c1-9(24-3)14(23)21-10-4-5-12(17)11(6-10)15(2)16(18,19)8-25-7-13(20)22-15/h4-6,9H,7-8H2,1-3H3,(H2,20,22)(H,21,23)/t9?,15-/m1/s1
InChIKeyXHPLLMSTALQAOF-NZDRZINCSA-N
MW359.35 g/mol
LogP2.04
Rot. Bonds4

About N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide

N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide (PubChem CID 54577576) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 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]-2-methoxypropanamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide
PubChem CID54577576
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC NameN-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)COCC2(F)F)c1
InChIInChI=1S/C16H20F3N3O3/c1-9(24-3)14(23)21-10-4-5-12(17)11(6-10)15(2)16(18,19)8-25-7-13(20)22-15/h4-6,9H,7-8H2,1-3H3,(H2,20,22)(H,21,23)/t9?,15-/m1/s1
InChIKeyXHPLLMSTALQAOF-NZDRZINCSA-N
XLogP2.04
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-methoxypropanamide?
The IUPAC name of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide (CID 54577576) is N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide.
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]-2-methoxypropanamide?
The canonical SMILES for N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide is COC(C)C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)COCC2(F)F)c1.
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]-2-methoxypropanamide?
The InChIKey is XHPLLMSTALQAOF-NZDRZINCSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-9(24-3)14(23)21-10-4-5-12(17)11(6-10)15(2)16(18,19)8-25-7-13(20)22-15/h4-6,9H,7-8H2,1-3H3,(H2,20,22)(H,21,23)/t9?,15-/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]-2-methoxypropanamide?
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-2-methoxypropanamide has a molecular weight of 359.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-methoxypropanamide is sourced from PubChem (CID 54577576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).