4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C21H16F3N3O2 — CID 71183515

IUPAC4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(C(F)(F)F)cn3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)15-5-6-18(26-12-15)14-4-7-19-17(11-14)20(28)27(9-10-29-19)13-16-3-1-2-8-25-16/h1-8,11-12H,9-10,13H2
InChIKeyHQECCRFKFLIQLP-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.20
Rot. Bonds3

About 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183515) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183515
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(C(F)(F)F)cn3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)15-5-6-18(26-12-15)14-4-7-19-17(11-14)20(28)27(9-10-29-19)13-16-3-1-2-8-25-16/h1-8,11-12H,9-10,13H2
InChIKeyHQECCRFKFLIQLP-UHFFFAOYSA-N
XLogP4.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183515) is 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(C(F)(F)F)cn3)ccc2OCCN1Cc1ccccn1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is HQECCRFKFLIQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)15-5-6-18(26-12-15)14-4-7-19-17(11-14)20(28)27(9-10-29-19)13-16-3-1-2-8-25-16/h1-8,11-12H,9-10,13H2.
What are the key properties of 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 399.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).