(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C21H18F3N3O2 — CID 71183295

IUPAC(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCn1ccnc1C(=O)N1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H18F3N3O2/c1-26-9-8-25-19(26)20(28)27-10-11-29-18-7-4-15(12-16(18)13-27)14-2-5-17(6-3-14)21(22,23)24/h2-9,12H,10-11,13H2,1H3
InChIKeyTXSQHPAXNKLDSO-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.14
Rot. Bonds2

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

(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 71183295) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID71183295
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCn1ccnc1C(=O)N1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H18F3N3O2/c1-26-9-8-25-19(26)20(28)27-10-11-29-18-7-4-15(12-16(18)13-27)14-2-5-17(6-3-14)21(22,23)24/h2-9,12H,10-11,13H2,1H3
InChIKeyTXSQHPAXNKLDSO-UHFFFAOYSA-N
XLogP4.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71183652
1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 172756929
1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71487498
[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
CID 90951235
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 59604550
1H-imidazol-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974858
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-2-yl)methanone
CID 59605138
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
CID 46940881
2,2,2-trifluoro-1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604531
(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 90877661
(1-methylimidazol-2-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 95810580
(1-methylimidazol-2-yl)-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 95810581

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 71183295) is (1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cn1ccnc1C(=O)N1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of (1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is TXSQHPAXNKLDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-26-9-8-25-19(26)20(28)27-10-11-29-18-7-4-15(12-16(18)13-27)14-2-5-17(6-3-14)21(22,23)24/h2-9,12H,10-11,13H2,1H3.
What are the key properties of (1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 401.39 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 71183295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).