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

C20H23F2N3O3 — CID 58563162

IUPAC2-[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
SMILESCCc1ocnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)COCC2(C)F)c1
InChIInChI=1S/C20H23F2N3O3/c1-4-16-18(24-11-28-16)15(26)8-12-5-6-14(21)13(7-12)20(3)19(2,22)10-27-9-17(23)25-20/h5-7,11H,4,8-10H2,1-3H3,(H2,23,25)/t19?,20-/m1/s1
InChIKeyUAPKGVKIZXRQGX-GFOWMXPYSA-N
MW391.42 g/mol
LogP3.13
Rot. Bonds5

About 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

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 (PubChem CID 58563162) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58563162
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name2-[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
SMILESCCc1ocnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)COCC2(C)F)c1
InChIInChI=1S/C20H23F2N3O3/c1-4-16-18(24-11-28-16)15(26)8-12-5-6-14(21)13(7-12)20(3)19(2,22)10-27-9-17(23)25-20/h5-7,11H,4,8-10H2,1-3H3,(H2,23,25)/t19?,20-/m1/s1
InChIKeyUAPKGVKIZXRQGX-GFOWMXPYSA-N
XLogP3.13
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-fluoro-2-pyridinyl)ethanone
CID 58563096
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-6,6-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
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 67234953
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
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 58155279
1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
CID 58155294
2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)ethanone
CID 58155324

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ocnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)COCC2(C)F)c1.
What is the InChIKey of 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?
The InChIKey is UAPKGVKIZXRQGX-GFOWMXPYSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-4-16-18(24-11-28-16)15(26)8-12-5-6-14(21)13(7-12)20(3)19(2,22)10-27-9-17(23)25-20/h5-7,11H,4,8-10H2,1-3H3,(H2,23,25)/t19?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 391.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58563162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).