(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine

C12H14F3N3O — CID 58562966

IUPAC(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C12H14F3N3O/c1-11(8-4-7(16)2-3-9(8)13)12(14,15)6-19-5-10(17)18-11/h2-4H,5-6,16H2,1H3,(H2,17,18)/t11-/m1/s1
InChIKeyNABJAHWQCFJCSO-LLVKDONJSA-N
MW273.26 g/mol
LogP1.65
Rot. Bonds1

About (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine

(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 58562966) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
PubChem CID58562966
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C12H14F3N3O/c1-11(8-4-7(16)2-3-9(8)13)12(14,15)6-19-5-10(17)18-11/h2-4H,5-6,16H2,1H3,(H2,17,18)/t11-/m1/s1
InChIKeyNABJAHWQCFJCSO-LLVKDONJSA-N
XLogP1.65
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-6-Fluoro-5-[2-fluoro-5-(tetrahydro-furan-3-ylamino)-phenyl]-5-methyl-2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine
CID 66547142
(5R)-6,6-difluoro-5-[2-fluoro-5-(4-fluoroanilino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66547658
(5R,6R)-6-Fluoro-5-[2-fluoro-5-(tetrahydro-pyran-4-ylamino)-phenyl]-5-methyl-2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine
CID 66547316
(5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 122196030
(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 122196031
(5R)-5-(3-aminophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57495971
N-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
CID 54576492
(5R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 54577798
(5R,6R)-5-[5-(cyclopentylamino)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 54577799
5-(3-Aminophenyl)-6-fluoro-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 57495977
(RS)-5-(5-amino-2-fluoro-phenyl)-5-methyl-5,6-dihydro-2H-[1,4]oxazin-3-ylamine
CID 58155285
(R)-5-(5-amino-2-fluorophenyl)-5-methyl-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 58155291

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine (CID 58562966) is (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is C[C@]1(c2cc(N)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is NABJAHWQCFJCSO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-11(8-4-7(16)2-3-9(8)13)12(14,15)6-19-5-10(17)18-11/h2-4H,5-6,16H2,1H3,(H2,17,18)/t11-/m1/s1.
What are the key properties of (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine?
(5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 273.26 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-amino-2-fluorophenyl)-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 58562966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).