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

C22H17F4N3O2 — CID 59604754

IUPAC[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCO3)cn1
InChIInChI=1S/C22H17F4N3O2/c23-18-10-14(1-4-17(18)22(24,25)26)21(30)29-7-8-31-19-5-2-13(9-16(19)12-29)15-3-6-20(27)28-11-15/h1-6,9-11H,7-8,12H2,(H2,27,28)
InChIKeyGBGDQAAQOFQFOB-UHFFFAOYSA-N
MW431.39 g/mol
LogP4.52
Rot. Bonds2

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

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 59604754) has the molecular formula C22H17F4N3O2 and a molecular weight of 431.39 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
PubChem CID59604754
Molecular FormulaC22H17F4N3O2
Molecular Weight431.39 g/mol
Exact Mass431.13
IUPAC Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCO3)cn1
InChIInChI=1S/C22H17F4N3O2/c23-18-10-14(1-4-17(18)22(24,25)26)21(30)29-7-8-31-19-5-2-13(9-16(19)12-29)15-3-6-20(27)28-11-15/h1-6,9-11H,7-8,12H2,(H2,27,28)
InChIKeyGBGDQAAQOFQFOB-UHFFFAOYSA-N
XLogP4.52
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 54.52
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]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 59604754) is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is Nc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCO3)cn1.
What is the InChIKey of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is GBGDQAAQOFQFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O2/c23-18-10-14(1-4-17(18)22(24,25)26)21(30)29-7-8-31-19-5-2-13(9-16(19)12-29)15-3-6-20(27)28-11-15/h1-6,9-11H,7-8,12H2,(H2,27,28).
What are the key properties of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 431.39 g/mol, XLogP of 4.52, 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]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59604754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).