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

C19H17F4N3O2 — CID 58563096

IUPAC2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone
SMILESC[C@]1(c2cc(CC(=O)c3ncccc3F)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C19H17F4N3O2/c1-18(19(22,23)10-28-9-16(24)26-18)12-7-11(4-5-13(12)20)8-15(27)17-14(21)3-2-6-25-17/h2-7H,8-10H2,1H3,(H2,24,26)/t18-/m1/s1
InChIKeyWAPWFLJOLAHWLA-GOSISDBHSA-N
MW395.36 g/mol
LogP3.02
Rot. Bonds4

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

2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone (PubChem CID 58563096) has the molecular formula C19H17F4N3O2 and a molecular weight of 395.36 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-(3-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone
PubChem CID58563096
Molecular FormulaC19H17F4N3O2
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone
SMILESC[C@]1(c2cc(CC(=O)c3ncccc3F)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C19H17F4N3O2/c1-18(19(22,23)10-28-9-16(24)26-18)12-7-11(4-5-13(12)20)8-15(27)17-14(21)3-2-6-25-17/h2-7H,8-10H2,1H3,(H2,24,26)/t18-/m1/s1
InChIKeyWAPWFLJOLAHWLA-GOSISDBHSA-N
XLogP3.02
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)ethanone;formic acid
CID 158794109
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 58563093
1-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-methoxybutan-2-one
CID 58563133
2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-ethyl-1,3-oxazol-4-yl)ethanone
CID 58563162
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
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;formic acid
CID 159469424
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
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 162589759
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
CID 54577144
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(4-methyl-2H-pyrrol-3-yl)ethanone
CID 58304177
2-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(5-methylfuran-2-yl)ethanone
CID 158303314
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251

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-(3-fluoro-2-pyridinyl)ethanone?
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-(3-fluoro-2-pyridinyl)ethanone (CID 58563096) is 2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone.
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-(3-fluoro-2-pyridinyl)ethanone?
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-(3-fluoro-2-pyridinyl)ethanone is C[C@]1(c2cc(CC(=O)c3ncccc3F)ccc2F)N=C(N)COCC1(F)F.
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-(3-fluoro-2-pyridinyl)ethanone?
The InChIKey is WAPWFLJOLAHWLA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17F4N3O2/c1-18(19(22,23)10-28-9-16(24)26-18)12-7-11(4-5-13(12)20)8-15(27)17-14(21)3-2-6-25-17/h2-7H,8-10H2,1H3,(H2,24,26)/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-(3-fluoro-2-pyridinyl)ethanone?
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3-fluoro-2-pyridinyl)ethanone has a molecular weight of 395.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 58563096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).