[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone

C22H18F3N3O2 — CID 59605182

IUPAC[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CCO3)cn1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)18-5-1-14(2-6-18)21(29)28-9-10-30-19-7-3-15(11-17(19)13-28)16-4-8-20(26)27-12-16/h1-8,11-12H,9-10,13H2,(H2,26,27)
InChIKeyLSJWATAERQXFBC-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.38
Rot. Bonds2

About [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 59605182) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID59605182
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CCO3)cn1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)18-5-1-14(2-6-18)21(29)28-9-10-30-19-7-3-15(11-17(19)13-28)16-4-8-20(26)27-12-16/h1-8,11-12H,9-10,13H2,(H2,26,27)
InChIKeyLSJWATAERQXFBC-UHFFFAOYSA-N
XLogP4.38
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 59605182) is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone is Nc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CCO3)cn1.
What is the InChIKey of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is LSJWATAERQXFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c23-22(24,25)18-5-1-14(2-6-18)21(29)28-9-10-30-19-7-3-15(11-17(19)13-28)16-4-8-20(26)27-12-16/h1-8,11-12H,9-10,13H2,(H2,26,27).
What are the key properties of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 413.40 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59605182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).