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

C21H18F3N3O2 — CID 71183132

IUPAC(3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCn1cncc1C(=O)N1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H18F3N3O2/c1-26-13-25-11-18(26)20(28)27-8-9-29-19-7-4-15(10-16(19)12-27)14-2-5-17(6-3-14)21(22,23)24/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeyHKWQSDHEZUENQF-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.14
Rot. Bonds2

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

(3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 71183132) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID71183132
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCn1cncc1C(=O)N1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H18F3N3O2/c1-26-13-25-11-18(26)20(28)27-8-9-29-19-7-4-15(10-16(19)12-27)14-2-5-17(6-3-14)21(22,23)24/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeyHKWQSDHEZUENQF-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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Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 71183132) is (3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cn1cncc1C(=O)N1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of (3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is HKWQSDHEZUENQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-26-13-25-11-18(26)20(28)27-8-9-29-19-7-4-15(10-16(19)12-27)14-2-5-17(6-3-14)21(22,23)24/h2-7,10-11,13H,8-9,12H2,1H3.
What are the key properties of (3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(3-methylimidazol-4-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 (3-methylimidazol-4-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 71183132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).