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

C23H19F3N2O3 — CID 71183402

IUPAC4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCc1ccccn1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)31-19-7-4-16(5-8-19)17-6-9-21-20(15-17)22(29)28(13-14-30-21)12-10-18-3-1-2-11-27-18/h1-9,11,15H,10,12-14H2
InChIKeyLWKTWZIRSDKYKO-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.72
Rot. Bonds5

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

4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183402) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183402
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCc1ccccn1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)31-19-7-4-16(5-8-19)17-6-9-21-20(15-17)22(29)28(13-14-30-21)12-10-18-3-1-2-11-27-18/h1-9,11,15H,10,12-14H2
InChIKeyLWKTWZIRSDKYKO-UHFFFAOYSA-N
XLogP4.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183402) is 4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCc1ccccn1.
What is the InChIKey of 4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is LWKTWZIRSDKYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)31-19-7-4-16(5-8-19)17-6-9-21-20(15-17)22(29)28(13-14-30-21)12-10-18-3-1-2-11-27-18/h1-9,11,15H,10,12-14H2.
What are the key properties of 4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 428.41 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).