4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile

C19H17F3N4O — CID 66547320

IUPAC4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile
SMILESC[C@]1(c2cc(Nc3ccc(C#N)cc3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C19H17F3N4O/c1-18(19(21,22)11-27-10-17(24)26-18)15-8-14(6-7-16(15)20)25-13-4-2-12(9-23)3-5-13/h2-8,25H,10-11H2,1H3,(H2,24,26)/t18-/m1/s1
InChIKeyLBGFFZGJEKCFTP-GOSISDBHSA-N
MW374.37 g/mol
LogP3.68
Rot. Bonds3

About 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile

4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile (PubChem CID 66547320) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile.

Molecular Properties

Compound Name4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile
PubChem CID66547320
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile
SMILESC[C@]1(c2cc(Nc3ccc(C#N)cc3)ccc2F)N=C(N)COCC1(F)F
InChIInChI=1S/C19H17F3N4O/c1-18(19(21,22)11-27-10-17(24)26-18)15-8-14(6-7-16(15)20)25-13-4-2-12(9-23)3-5-13/h2-8,25H,10-11H2,1H3,(H2,24,26)/t18-/m1/s1
InChIKeyLBGFFZGJEKCFTP-GOSISDBHSA-N
XLogP3.68
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile?
The IUPAC name of 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile (CID 66547320) is 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile.
What is the SMILES notation for 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile?
The canonical SMILES for 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile is C[C@]1(c2cc(Nc3ccc(C#N)cc3)ccc2F)N=C(N)COCC1(F)F.
What is the InChIKey of 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile?
The InChIKey is LBGFFZGJEKCFTP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-18(19(21,22)11-27-10-17(24)26-18)15-8-14(6-7-16(15)20)25-13-4-2-12(9-23)3-5-13/h2-8,25H,10-11H2,1H3,(H2,24,26)/t18-/m1/s1.
What are the key properties of 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile?
4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile has a molecular weight of 374.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluoroanilino]benzonitrile is sourced from PubChem (CID 66547320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).