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

C13H16F3N3O — CID 58563050

IUPAC(5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCC[C@]1(c2cc(N)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C13H16F3N3O/c1-2-12(9-5-8(17)3-4-10(9)14)13(15,16)7-20-6-11(18)19-12/h3-5H,2,6-7,17H2,1H3,(H2,18,19)/t12-/m1/s1
InChIKeyRKRWAFVXWKXSRT-GFCCVEGCSA-N
MW287.28 g/mol
LogP2.04
Rot. Bonds2

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

(5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 58563050) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is (5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine
PubChem CID58563050
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name(5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCC[C@]1(c2cc(N)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C13H16F3N3O/c1-2-12(9-5-8(17)3-4-10(9)14)13(15,16)7-20-6-11(18)19-12/h3-5H,2,6-7,17H2,1H3,(H2,18,19)/t12-/m1/s1
InChIKeyRKRWAFVXWKXSRT-GFCCVEGCSA-N
XLogP2.04
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.04
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)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine (CID 58563050) is (5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine is CC[C@]1(c2cc(N)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of (5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is RKRWAFVXWKXSRT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-2-12(9-5-8(17)3-4-10(9)14)13(15,16)7-20-6-11(18)19-12/h3-5H,2,6-7,17H2,1H3,(H2,18,19)/t12-/m1/s1.
What are the key properties of (5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine?
(5R)-5-(5-amino-2-fluorophenyl)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 287.28 g/mol, XLogP of 2.04, 2 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)-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).