4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C21H18F3N3O3 — CID 71183179

IUPAC4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1ccnc1CN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C21H18F3N3O3/c1-26-9-8-25-19(26)13-27-10-11-29-18-7-4-15(12-17(18)20(27)28)14-2-5-16(6-3-14)30-21(22,23)24/h2-9,12H,10-11,13H2,1H3
InChIKeyFOORLPBGPRHTSK-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.02
Rot. Bonds4

About 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183179) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183179
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1ccnc1CN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C21H18F3N3O3/c1-26-9-8-25-19(26)13-27-10-11-29-18-7-4-15(12-17(18)20(27)28)14-2-5-16(6-3-14)30-21(22,23)24/h2-9,12H,10-11,13H2,1H3
InChIKeyFOORLPBGPRHTSK-UHFFFAOYSA-N
XLogP4.02
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183179) is 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cn1ccnc1CN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FOORLPBGPRHTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-26-9-8-25-19(26)13-27-10-11-29-18-7-4-15(12-17(18)20(27)28)14-2-5-16(6-3-14)30-21(22,23)24/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 417.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).