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

C20H20F6N4O — CID 66547824

IUPAC(5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)C1(F)F
InChIInChI=1S/C20H20F6N4O/c1-17(2)20(25,26)18(3,30-16(27)10-31-17)14-7-12(4-5-15(14)21)29-13-6-11(8-28-9-13)19(22,23)24/h4-9,29H,10H2,1-3H3,(H2,27,30)/t18-/m1/s1
InChIKeyGDPOMHIELXXKQZ-GOSISDBHSA-N
MW446.40 g/mol
LogP5.00
Rot. Bonds3

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

(5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 66547824) has the molecular formula C20H20F6N4O and a molecular weight of 446.40 g/mol. Its IUPAC name is (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name(5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID66547824
Molecular FormulaC20H20F6N4O
Molecular Weight446.40 g/mol
Exact Mass446.15
IUPAC Name(5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)C1(F)F
InChIInChI=1S/C20H20F6N4O/c1-17(2)20(25,26)18(3,30-16(27)10-31-17)14-7-12(4-5-15(14)21)29-13-6-11(8-28-9-13)19(22,23)24/h4-9,29H,10H2,1-3H3,(H2,27,30)/t18-/m1/s1
InChIKeyGDPOMHIELXXKQZ-GOSISDBHSA-N
XLogP5.00
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

6-[(E)-2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluoroanilino]ethenyl]pyridine-3-carbonitrile
CID 145971440
(5R)-5-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66547488
(7R)-7-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 66547489
8-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 66547491
(7S)-7-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 66547659
(5R)-5-[5-[(6-chloropyridin-3-yl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66547660
(5R)-6,6-difluoro-5-[2-fluoro-5-[(5-fluoropyridin-3-yl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66547661
(5R)-6,6-difluoro-5-[2-fluoro-5-[(6-methoxypyridin-3-yl)amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66547662
(5R)-6,6-difluoro-5-[2-fluoro-5-(pyridin-3-ylamino)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66547827
(7S)-7-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluoroanilino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 68307545
(4S,6S)-4-[2-fluoro-5-[(3-fluoropyridin-2-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90372859
US10947223, Example 104
CID 135124644

Frequently Asked Questions

What is the IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 66547824) is (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]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-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)C1(F)F.
What is the InChIKey of (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is GDPOMHIELXXKQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20F6N4O/c1-17(2)20(25,26)18(3,30-16(27)10-31-17)14-7-12(4-5-15(14)21)29-13-6-11(8-28-9-13)19(22,23)24/h4-9,29H,10H2,1-3H3,(H2,27,30)/t18-/m1/s1.
What are the key properties of (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
(5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 446.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,6-difluoro-5-[2-fluoro-5-[[5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 66547824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).