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

C13H15F3N2O — CID 58563057

IUPAC(5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCC[C@]1(c2ccccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C13H15F3N2O/c1-2-12(9-5-3-4-6-10(9)14)13(15,16)8-19-7-11(17)18-12/h3-6H,2,7-8H2,1H3,(H2,17,18)/t12-/m1/s1
InChIKeyRJFYLHWESSYFIC-GFCCVEGCSA-N
MW272.27 g/mol
LogP2.45
Rot. Bonds2

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

(5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine (PubChem CID 58563057) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine
PubChem CID58563057
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine
SMILESCC[C@]1(c2ccccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C13H15F3N2O/c1-2-12(9-5-3-4-6-10(9)14)13(15,16)8-19-7-11(17)18-12/h3-6H,2,7-8H2,1H3,(H2,17,18)/t12-/m1/s1
InChIKeyRJFYLHWESSYFIC-GFCCVEGCSA-N
XLogP2.45
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4S)-4-methyl-4-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-2-amine
CID 24966824
(4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5H-1,3-oxazol-2-amine
CID 24966830
4-methyl-4-(2,3,6-trifluorophenyl)-5H-1,3-oxazol-2-amine
CID 59323675
4-methyl-4-(3,4,5-trifluorophenyl)-5H-1,3-oxazol-2-amine
CID 59323688
(4S)-4-(2,5-difluorophenyl)-4-methyl-5H-1,3-oxazol-2-amine
CID 59323712
(4R)-4-(2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-amine
CID 59323732
(4S)-4-methyl-4-(3,4,5-trifluorophenyl)-5H-1,3-oxazol-2-amine
CID 59323769
(4S)-4-(2,4-difluorophenyl)-4-methyl-5H-1,3-oxazol-2-amine
CID 59323870
5-Methyl-5-phenyl-2,6-dihydro-1,4-oxazin-3-amine
CID 115018218
(4S)-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 144615664
(2R,5R)-5-(2-Fluorophenyl)-2,5-dimethyl-2-(trifluoromethyl)-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 66665656
(4R,5R,6R)-5-fluoro-6-[(1R)-1-fluoroethyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 118441038

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine (CID 58563057) is (5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine is CC[C@]1(c2ccccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of (5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine?
The InChIKey is RJFYLHWESSYFIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-2-12(9-5-3-4-6-10(9)14)13(15,16)8-19-7-11(17)18-12/h3-6H,2,7-8H2,1H3,(H2,17,18)/t12-/m1/s1.
What are the key properties of (5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine?
(5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine has a molecular weight of 272.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-6,6-difluoro-5-(2-fluorophenyl)-2,7-dihydro-1,4-oxazepin-3-amine is sourced from PubChem (CID 58563057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).