(5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

C20H19F5N2O — CID 66558533

IUPAC(5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cc(F)cc(F)c3)ccc2F)C1(F)F
InChIInChI=1S/C20H19F5N2O/c1-18(2)20(24,25)19(3,27-17(26)10-28-18)15-8-11(4-5-16(15)23)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,26,27)/t19-/m1/s1
InChIKeyAXOSWFDLRHKUCG-LJQANCHMSA-N
MW398.38 g/mol
LogP4.79
Rot. Bonds2

About (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

(5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66558533) has the molecular formula C20H19F5N2O and a molecular weight of 398.38 g/mol. Its IUPAC name is (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66558533
Molecular FormulaC20H19F5N2O
Molecular Weight398.38 g/mol
Exact Mass398.14
IUPAC Name(5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cc(F)cc(F)c3)ccc2F)C1(F)F
InChIInChI=1S/C20H19F5N2O/c1-18(2)20(24,25)19(3,27-17(26)10-28-18)15-8-11(4-5-16(15)23)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,26,27)/t19-/m1/s1
InChIKeyAXOSWFDLRHKUCG-LJQANCHMSA-N
XLogP4.79
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-9,9-difluoro-4-[2-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-2-amine
CID 89810293
(2R,5R)-5-(2-Fluorophenyl)-2,5-dimethyl-2-(trifluoromethyl)-5,6-dihydro-2H-1,4-oxazin-3-amine
CID 66665656
5-Methyl-5-(3-phenylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid
CID 54760868
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
(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 58563035
(R)-5-ethyl-6,6-difluoro-5-(2-fluoro-phenyl)-2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine
CID 58563057
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58563058
1-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
CID 58563076
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58563102

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66558533) is (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(-c3cc(F)cc(F)c3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is AXOSWFDLRHKUCG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19F5N2O/c1-18(2)20(24,25)19(3,27-17(26)10-28-18)15-8-11(4-5-16(15)23)12-6-13(21)9-14(22)7-12/h4-9H,10H2,1-3H3,(H2,26,27)/t19-/m1/s1.
What are the key properties of (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 398.38 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-(3,5-difluorophenyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66558533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).