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

C22H17F3N2O3 — CID 71183285

IUPAC4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)30-18-7-4-15(5-8-18)16-6-9-20-19(13-16)21(28)27(11-12-29-20)14-17-3-1-2-10-26-17/h1-10,13H,11-12,14H2
InChIKeyJSXVJQKBNRXYDB-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.68
Rot. Bonds4

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

4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183285) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183285
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)30-18-7-4-15(5-8-18)16-6-9-20-19(13-16)21(28)27(11-12-29-20)14-17-3-1-2-10-26-17/h1-10,13H,11-12,14H2
InChIKeyJSXVJQKBNRXYDB-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183285) is 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is JSXVJQKBNRXYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-22(24,25)30-18-7-4-15(5-8-18)16-6-9-20-19(13-16)21(28)27(11-12-29-20)14-17-3-1-2-10-26-17/h1-10,13H,11-12,14H2.
What are the key properties of 4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 414.38 g/mol, XLogP of 4.68, 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-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).