2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile

C24H20F2N2O — CID 68502466

IUPAC2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile
SMILESCN1CCC(Oc2cc(F)cc(F)c2)c2ccc(-c3ccccc3C#N)cc2C1
InChIInChI=1S/C24H20F2N2O/c1-28-9-8-24(29-21-12-19(25)11-20(26)13-21)23-7-6-16(10-18(23)15-28)22-5-3-2-4-17(22)14-27/h2-7,10-13,24H,8-9,15H2,1H3
InChIKeyFLHBXUKSDGYXGO-UHFFFAOYSA-N
MW390.43 g/mol
LogP5.46
Rot. Bonds3

About 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile

2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile (PubChem CID 68502466) has the molecular formula C24H20F2N2O and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile
PubChem CID68502466
Molecular FormulaC24H20F2N2O
Molecular Weight390.43 g/mol
Exact Mass390.15
IUPAC Name2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile
SMILESCN1CCC(Oc2cc(F)cc(F)c2)c2ccc(-c3ccccc3C#N)cc2C1
InChIInChI=1S/C24H20F2N2O/c1-28-9-8-24(29-21-12-19(25)11-20(26)13-21)23-7-6-16(10-18(23)15-28)22-5-3-2-4-17(22)14-27/h2-7,10-13,24H,8-9,15H2,1H3
InChIKeyFLHBXUKSDGYXGO-UHFFFAOYSA-N
XLogP5.46
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile with MolForge

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Related Compounds

2-methyl-5-phenoxy-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 25156308
5-(2-fluorophenoxy)-2-methyl-8-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 25156855
2-methyl-5-phenoxy-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 25156583
(5R)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine
CID 124563594
(5S)-5-(3,5-difluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepine
CID 124563593
5-(2-methoxyphenoxy)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 68506660
2-fluoro-3-(1-methylpiperidin-4-yl)benzonitrile
CID 11535874
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
5-(2-fluorophenoxy)-2-methyl-8-(2H-pyridin-1-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 68501977
2-methyl-3,4-dihydro-1H-isoquinoline-5-carbonitrile
CID 14528786
5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964444
(2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile
CID 162318394

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile?
The IUPAC name of 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile (CID 68502466) is 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile.
What is the SMILES notation for 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile?
The canonical SMILES for 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile is CN1CCC(Oc2cc(F)cc(F)c2)c2ccc(-c3ccccc3C#N)cc2C1.
What is the InChIKey of 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile?
The InChIKey is FLHBXUKSDGYXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O/c1-28-9-8-24(29-21-12-19(25)11-20(26)13-21)23-7-6-16(10-18(23)15-28)22-5-3-2-4-17(22)14-27/h2-7,10-13,24H,8-9,15H2,1H3.
What are the key properties of 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile?
2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile has a molecular weight of 390.43 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-difluorophenoxy)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]benzonitrile is sourced from PubChem (CID 68502466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).