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

C22H17F3N2O3 — CID 71183042

IUPAC4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)15-4-6-17(7-5-15)30-18-8-9-20-19(13-18)21(28)27(11-12-29-20)14-16-3-1-2-10-26-16/h1-10,13H,11-12,14H2
InChIKeyHEOIVMHWXUDLIY-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.93
Rot. Bonds4

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

4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183042) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183042
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)15-4-6-17(7-5-15)30-18-8-9-20-19(13-18)21(28)27(11-12-29-20)14-16-3-1-2-10-26-16/h1-10,13H,11-12,14H2
InChIKeyHEOIVMHWXUDLIY-UHFFFAOYSA-N
XLogP4.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.93
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-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183042) is 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is HEOIVMHWXUDLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-22(24,25)15-4-6-17(7-5-15)30-18-8-9-20-19(13-18)21(28)27(11-12-29-20)14-16-3-1-2-10-26-16/h1-10,13H,11-12,14H2.
What are the key properties of 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 414.38 g/mol, XLogP of 4.93, 4 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-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).