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

C19H18F4N4O3 — CID 58563093

IUPAC2-[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
SMILESC[C@]1(c2cc(CC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C19H18F4N4O3/c1-18(19(22,23)9-29-8-16(24)27-18)12-4-11(2-3-13(12)21)5-15(28)14-6-26-17(7-25-14)30-10-20/h2-4,6-7H,5,8-10H2,1H3,(H2,24,27)/t18-/m1/s1
InChIKeyFXNJIESFXOJTRG-GOSISDBHSA-N
MW426.37 g/mol
LogP2.58
Rot. Bonds6

About 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

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 (PubChem CID 58563093) has the molecular formula C19H18F4N4O3 and a molecular weight of 426.37 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-[5-(fluoromethoxy)pyrazin-2-yl]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-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
PubChem CID58563093
Molecular FormulaC19H18F4N4O3
Molecular Weight426.37 g/mol
Exact Mass426.13
IUPAC Name2-[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
SMILESC[C@]1(c2cc(CC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C19H18F4N4O3/c1-18(19(22,23)9-29-8-16(24)27-18)12-4-11(2-3-13(12)21)5-15(28)14-6-26-17(7-25-14)30-10-20/h2-4,6-7H,5,8-10H2,1H3,(H2,24,27)/t18-/m1/s1
InChIKeyFXNJIESFXOJTRG-GOSISDBHSA-N
XLogP2.58
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-(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-(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-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone;formic acid
CID 159456669
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-(3,5-difluoro-2-pyridinyl)ethanone;formic acid
CID 158794109
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide;formic acid
CID 54578014
2-[3-[(4S,4aS,8aR)-2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 160510037
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone
CID 58118845
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
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-[(4S,4aS,5R,7aS)-2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 160521999

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-[5-(fluoromethoxy)pyrazin-2-yl]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-[5-(fluoromethoxy)pyrazin-2-yl]ethanone (CID 58563093) is 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.
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-[5-(fluoromethoxy)pyrazin-2-yl]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-[5-(fluoromethoxy)pyrazin-2-yl]ethanone is C[C@]1(c2cc(CC(=O)c3cnc(OCF)cn3)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-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
The InChIKey is FXNJIESFXOJTRG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18F4N4O3/c1-18(19(22,23)9-29-8-16(24)27-18)12-4-11(2-3-13(12)21)5-15(28)14-6-26-17(7-25-14)30-10-20/h2-4,6-7H,5,8-10H2,1H3,(H2,24,27)/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-[5-(fluoromethoxy)pyrazin-2-yl]ethanone?
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 has a molecular weight of 426.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[5-(fluoromethoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 58563093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).