5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile

C24H25FN2O4S — CID 123892430

IUPAC5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile
SMILESCC(C#N)=CC=C(C)S(=O)(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1
InChIInChI=1S/C24H25FN2O4S/c1-18(14-26)6-7-19(2)32(28,29)27-10-11-31-24-9-8-21(12-22(24)15-27)17-30-16-20-4-3-5-23(25)13-20/h3-9,12-13H,10-11,15-17H2,1-2H3
InChIKeyQTKCQWIERIMUOW-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.44
Rot. Bonds7

About 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile

5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile (PubChem CID 123892430) has the molecular formula C24H25FN2O4S and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile
PubChem CID123892430
Molecular FormulaC24H25FN2O4S
Molecular Weight456.54 g/mol
Exact Mass456.15
IUPAC Name5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile
SMILESCC(C#N)=CC=C(C)S(=O)(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1
InChIInChI=1S/C24H25FN2O4S/c1-18(14-26)6-7-19(2)32(28,29)27-10-11-31-24-9-8-21(12-22(24)15-27)17-30-16-20-4-3-5-23(25)13-20/h3-9,12-13H,10-11,15-17H2,1-2H3
InChIKeyQTKCQWIERIMUOW-UHFFFAOYSA-N
XLogP4.44
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837633
7-[(3-fluorophenyl)methoxymethyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 46394416
4-benzylsulfonyl-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837842
7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837708
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816
N-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837858
7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46394375
7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837654
4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837615
methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate
CID 144692531
7-[(2-chlorophenyl)methoxymethyl]-4-morpholin-4-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837678
4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837657

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile?
The IUPAC name of 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile (CID 123892430) is 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile.
What is the SMILES notation for 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile?
The canonical SMILES for 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile is CC(C#N)=CC=C(C)S(=O)(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1.
What is the InChIKey of 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile?
The InChIKey is QTKCQWIERIMUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S/c1-18(14-26)6-7-19(2)32(28,29)27-10-11-31-24-9-8-21(12-22(24)15-27)17-30-16-20-4-3-5-23(25)13-20/h3-9,12-13H,10-11,15-17H2,1-2H3.
What are the key properties of 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile?
5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile has a molecular weight of 456.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile is sourced from PubChem (CID 123892430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).