[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C26H27F3N4O2 — CID 57344244

IUPAC[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1cc(-c2ccc(-c3ncc[nH]3)cc2)cc2c1OCCN(C(=O)N1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C26H27F3N4O2/c1-17-14-20(18-2-4-19(5-3-18)24-30-8-9-31-24)15-21-16-33(12-13-35-23(17)21)25(34)32-10-6-22(7-11-32)26(27,28)29/h2-5,8-9,14-15,22H,6-7,10-13,16H2,1H3,(H,30,31)
InChIKeyJDJAPISGQARTSZ-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.64
Rot. Bonds2

About [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 57344244) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID57344244
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1cc(-c2ccc(-c3ncc[nH]3)cc2)cc2c1OCCN(C(=O)N1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C26H27F3N4O2/c1-17-14-20(18-2-4-19(5-3-18)24-30-8-9-31-24)15-21-16-33(12-13-35-23(17)21)25(34)32-10-6-22(7-11-32)26(27,28)29/h2-5,8-9,14-15,22H,6-7,10-13,16H2,1H3,(H,30,31)
InChIKeyJDJAPISGQARTSZ-UHFFFAOYSA-N
XLogP5.64
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67892004
[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 57344349
[4-(4-chlorophenoxy)piperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 57344972
[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67891945
[4-(2-fluorophenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67891979
2-azabicyclo[2.2.1]heptan-2-yl-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 57345298
[4-(3-methoxyphenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-2,3-dihydro-1H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 123720771
(3-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 123987151
(3-benzylpiperidin-1-yl)-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67891952
methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
CID 67891936
(2R,3S)-N-[5-(1H-imidazol-2-yl)-2-methylphenyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide
CID 167757137
(4-methoxypiperidin-1-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67515383

Frequently Asked Questions

What is the IUPAC name of [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 57344244) is [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is Cc1cc(-c2ccc(-c3ncc[nH]3)cc2)cc2c1OCCN(C(=O)N1CCC(C(F)(F)F)CC1)C2.
What is the InChIKey of [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is JDJAPISGQARTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-17-14-20(18-2-4-19(5-3-18)24-30-8-9-31-24)15-21-16-33(12-13-35-23(17)21)25(34)32-10-6-22(7-11-32)26(27,28)29/h2-5,8-9,14-15,22H,6-7,10-13,16H2,1H3,(H,30,31).
What are the key properties of [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 484.52 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 57344244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).