3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile

C21H19F4N3O — CID 66558444

IUPAC3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cccc(C#N)c3)c(F)cc2F)C1(F)F
InChIInChI=1S/C21H19F4N3O/c1-19(2)21(24,25)20(3,28-18(27)11-29-19)15-8-14(16(22)9-17(15)23)13-6-4-5-12(7-13)10-26/h4-9H,11H2,1-3H3,(H2,27,28)/t20-/m1/s1
InChIKeyNOFXPGJVAVCISS-HXUWFJFHSA-N
MW405.40 g/mol
LogP4.52
Rot. Bonds2

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

3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile (PubChem CID 66558444) has the molecular formula C21H19F4N3O and a molecular weight of 405.40 g/mol. Its IUPAC name is 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile
PubChem CID66558444
Molecular FormulaC21H19F4N3O
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile
SMILESCC1(C)OCC(N)=N[C@](C)(c2cc(-c3cccc(C#N)c3)c(F)cc2F)C1(F)F
InChIInChI=1S/C21H19F4N3O/c1-19(2)21(24,25)20(3,28-18(27)11-29-19)15-8-14(16(22)9-17(15)23)13-6-4-5-12(7-13)10-26/h4-9H,11H2,1-3H3,(H2,27,28)/t20-/m1/s1
InChIKeyNOFXPGJVAVCISS-HXUWFJFHSA-N
XLogP4.52
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile with MolForge

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Related Compounds

(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
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
(5R)-5-[5-(cyclopentylmethyl)-2-fluorophenyl]-5-ethyl-6-fluoro-6-methyl-2,7-dihydro-1,4-oxazepin-3-amine
CID 58563127
(5R,6R)-6-fluoro-5-(2-fluorophenyl)-5-methyl-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine
CID 58563136
(RS)-5-(2',4'-difluoro-biphenyl-3-yl)-5-methyl-5,6-dihydro-2H-[1,4]oxazin-3-ylamine
CID 60141063
5-[3-(3,5-Difluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 60141208
5-[3-(4-Fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 60141353
5-[3-[3,5-Bis(trifluoromethyl)phenyl]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 60141911
3-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-4-fluorobenzonitrile
CID 66558355
3-[3-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]benzonitrile
CID 66558356

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile?
The IUPAC name of 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile (CID 66558444) is 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile.
What is the SMILES notation for 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile?
The canonical SMILES for 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile is CC1(C)OCC(N)=N[C@](C)(c2cc(-c3cccc(C#N)c3)c(F)cc2F)C1(F)F.
What is the InChIKey of 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile?
The InChIKey is NOFXPGJVAVCISS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19F4N3O/c1-19(2)21(24,25)20(3,28-18(27)11-29-19)15-8-14(16(22)9-17(15)23)13-6-4-5-12(7-13)10-26/h4-9H,11H2,1-3H3,(H2,27,28)/t20-/m1/s1.
What are the key properties of 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile?
3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile has a molecular weight of 405.40 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5R)-3-amino-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-5-yl]-2,4-difluorophenyl]benzonitrile is sourced from PubChem (CID 66558444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).