[3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide

C12H13F3N3O- — CID 154495850

IUPAC[3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide
SMILES[NH-]c1ccc(F)c([C@]2(C(F)F)CCOCC(N)=N2)c1
InChIInChI=1S/C12H13F3N3O/c13-9-2-1-7(16)5-8(9)12(11(14)15)3-4-19-6-10(17)18-12/h1-2,5,11,16H,3-4,6H2,(H2,17,18)/q-1/t12-/m0/s1
InChIKeyJPQNXXVMNGTNBC-LBPRGKRZSA-N
MW272.25 g/mol
LogP2.75
Rot. Bonds2

About [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide

[3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide (PubChem CID 154495850) has the molecular formula C12H13F3N3O- and a molecular weight of 272.25 g/mol. Its IUPAC name is [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide.

Molecular Properties

Compound Name[3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide
PubChem CID154495850
Molecular FormulaC12H13F3N3O-
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name[3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide
SMILES[NH-]c1ccc(F)c([C@]2(C(F)F)CCOCC(N)=N2)c1
InChIInChI=1S/C12H13F3N3O/c13-9-2-1-7(16)5-8(9)12(11(14)15)3-4-19-6-10(17)18-12/h1-2,5,11,16H,3-4,6H2,(H2,17,18)/q-1/t12-/m0/s1
InChIKeyJPQNXXVMNGTNBC-LBPRGKRZSA-N
XLogP2.75
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 67979131
3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorobenzamide
CID 67979202
[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]azanide;3-chloro-5-(methoxymethyl)pyridine
CID 157052701
5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 66665494
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
CID 67979246
5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 123223134
[5-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-2,4-difluorophenyl]azanide;3-bromopyridine
CID 158221883
5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine;3-chloro-5-(trifluoromethyl)pyridine
CID 171927170
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
CID 87096366
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555
[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoro-5-methylphenyl]azanide;pyridine-2-carboxylic acid
CID 158839894

Frequently Asked Questions

What is the IUPAC name of [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide?
The IUPAC name of [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide (CID 154495850) is [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide.
What is the SMILES notation for [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide?
The canonical SMILES for [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide is [NH-]c1ccc(F)c([C@]2(C(F)F)CCOCC(N)=N2)c1.
What is the InChIKey of [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide?
The InChIKey is JPQNXXVMNGTNBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13F3N3O/c13-9-2-1-7(16)5-8(9)12(11(14)15)3-4-19-6-10(17)18-12/h1-2,5,11,16H,3-4,6H2,(H2,17,18)/q-1/t12-/m0/s1.
What are the key properties of [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide?
[3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide has a molecular weight of 272.25 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide is sourced from PubChem (CID 154495850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).