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

C12H15F2N3O — CID 58562930

IUPAC(5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C12H15F2N3O/c1-12(8-4-7(15)2-3-9(8)13)10(14)5-18-6-11(16)17-12/h2-4,10H,5-6,15H2,1H3,(H2,16,17)/t10-,12+/m0/s1
InChIKeyMFUUSTQZGHIODU-CMPLNLGQSA-N
MW255.27 g/mol
LogP1.35
Rot. Bonds1

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

(5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 58562930) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is (5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID58562930
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)COC[C@@H]1F
InChIInChI=1S/C12H15F2N3O/c1-12(8-4-7(15)2-3-9(8)13)10(14)5-18-6-11(16)17-12/h2-4,10H,5-6,15H2,1H3,(H2,16,17)/t10-,12+/m0/s1
InChIKeyMFUUSTQZGHIODU-CMPLNLGQSA-N
XLogP1.35
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 58562930) is (5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is C[C@]1(c2cc(N)ccc2F)N=C(N)COC[C@@H]1F.
What is the InChIKey of (5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is MFUUSTQZGHIODU-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H15F2N3O/c1-12(8-4-7(15)2-3-9(8)13)10(14)5-18-6-11(16)17-12/h2-4,10H,5-6,15H2,1H3,(H2,16,17)/t10-,12+/m0/s1.
What are the key properties of (5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine?
(5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 255.27 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(5-amino-2-fluorophenyl)-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 58562930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).