[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C26H28N2O3S — CID 91189823

IUPAC[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC=S(N)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(C)c(C)c4)cc3C2)c(C)c1
InChIInChI=1S/C26H28N2O3S/c1-17-5-6-20(13-18(17)2)21-7-10-25-22(15-21)16-28(11-12-31-25)26(29)24-9-8-23(14-19(24)3)32(4,27)30/h5-10,13-15H,4,11-12,16H2,1-3H3,(H2,27,30)
InChIKeySNBFYSGABFPXQR-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.26
Rot. Bonds3

About [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 91189823) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID91189823
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC=S(N)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(C)c(C)c4)cc3C2)c(C)c1
InChIInChI=1S/C26H28N2O3S/c1-17-5-6-20(13-18(17)2)21-7-10-25-22(15-21)16-28(11-12-31-25)26(29)24-9-8-23(14-19(24)3)32(4,27)30/h5-10,13-15H,4,11-12,16H2,1-3H3,(H2,27,30)
InChIKeySNBFYSGABFPXQR-UHFFFAOYSA-N
XLogP4.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 90877661
3-methyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89005073
(E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide
CID 166824342
[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone
CID 91079886
[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604806
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
CID 46940881
(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604582
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-methyl-3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91370578
[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
CID 90951235
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-(7-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604841
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[6-(hydroxymethyl)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604547
[7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
CID 59604483

Frequently Asked Questions

What is the IUPAC name of [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 91189823) is [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C=S(N)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(C)c(C)c4)cc3C2)c(C)c1.
What is the InChIKey of [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is SNBFYSGABFPXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-17-5-6-20(13-18(17)2)21-7-10-25-22(15-21)16-28(11-12-31-25)26(29)24-9-8-23(14-19(24)3)32(4,27)30/h5-10,13-15H,4,11-12,16H2,1-3H3,(H2,27,30).
What are the key properties of [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 448.59 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 91189823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).