[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone

C25H24F2N2O2 — CID 90951235

IUPAC[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
SMILESCc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(C)(F)F)cc2)CCO3)cc1N
InChIInChI=1S/C25H24F2N2O2/c1-16-3-4-19(14-22(16)28)18-7-10-23-20(13-18)15-29(11-12-31-23)24(30)17-5-8-21(9-6-17)25(2,26)27/h3-10,13-14H,11-12,15,28H2,1-2H3
InChIKeyPSCVWDVZFMCSKB-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.39
Rot. Bonds3

About [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone

[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone (PubChem CID 90951235) has the molecular formula C25H24F2N2O2 and a molecular weight of 422.48 g/mol. Its IUPAC name is [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone.

Molecular Properties

Compound Name[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
PubChem CID90951235
Molecular FormulaC25H24F2N2O2
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
SMILESCc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(C)(F)F)cc2)CCO3)cc1N
InChIInChI=1S/C25H24F2N2O2/c1-16-3-4-19(14-22(16)28)18-7-10-23-20(13-18)15-29(11-12-31-23)24(30)17-5-8-21(9-6-17)25(2,26)27/h3-10,13-14H,11-12,15,28H2,1-2H3
InChIKeyPSCVWDVZFMCSKB-UHFFFAOYSA-N
XLogP5.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
2,2,2-trifluoro-1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604531
(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 71183295
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
CID 46940881
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91189823
2,2,2-trifluoro-1-[4-[7-(1H-indol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604248
(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604582
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-propylbenzamide
CID 59604312
(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-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604806

Frequently Asked Questions

What is the IUPAC name of [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone?
The IUPAC name of [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone (CID 90951235) is [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone.
What is the SMILES notation for [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone?
The canonical SMILES for [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone is Cc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(C)(F)F)cc2)CCO3)cc1N.
What is the InChIKey of [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone?
The InChIKey is PSCVWDVZFMCSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O2/c1-16-3-4-19(14-22(16)28)18-7-10-23-20(13-18)15-29(11-12-31-23)24(30)17-5-8-21(9-6-17)25(2,26)27/h3-10,13-14H,11-12,15,28H2,1-2H3.
What are the key properties of [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone?
[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone has a molecular weight of 422.48 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone is sourced from PubChem (CID 90951235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).