(5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

C19H25F3N2O2 — CID 66558616

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(C3CCOCC3)ccc2F)C1(F)F
InChIInChI=1S/C19H25F3N2O2/c1-17(2)19(21,22)18(3,24-16(23)11-26-17)14-10-13(4-5-15(14)20)12-6-8-25-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H2,23,24)/t18-/m1/s1
InChIKeyHSTJJJXTBVEQCW-GOSISDBHSA-N
MW370.42 g/mol
LogP3.74
Rot. Bonds2

About (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

(5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66558616) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66558616
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(C3CCOCC3)ccc2F)C1(F)F
InChIInChI=1S/C19H25F3N2O2/c1-17(2)19(21,22)18(3,24-16(23)11-26-17)14-10-13(4-5-15(14)20)12-6-8-25-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H2,23,24)/t18-/m1/s1
InChIKeyHSTJJJXTBVEQCW-GOSISDBHSA-N
XLogP3.74
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine with MolForge

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Related Compounds

(2R,5R)-5-(2-Fluorophenyl)-2,5-dimethyl-2-(trifluoromethyl)-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 66665656
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58155189
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one
CID 58155242
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4-methylpentan-2-one
CID 58155263
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-2-one
CID 58155266
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methylbutan-2-one
CID 58155277
2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58155350
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
CID 58562926
2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
CID 58562979
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone
CID 58563008
(5R,6R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6-fluoro-5-methyl-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 58563012

Frequently Asked Questions

What is the IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66558616) is (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(C3CCOCC3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is HSTJJJXTBVEQCW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-17(2)19(21,22)18(3,24-16(23)11-26-17)14-10-13(4-5-15(14)20)12-6-8-25-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H2,23,24)/t18-/m1/s1.
What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 370.42 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,6-difluoro-5-[2-fluoro-5-(oxan-4-yl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66558616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).