7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C25H28F3NO5 — CID 139491354

IUPAC7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC1(C)COC(C)(CCN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)CO1
InChIInChI=1S/C25H28F3NO5/c1-23(2)15-33-24(3,16-32-23)10-11-29-12-13-31-21-9-6-18(14-20(21)22(29)30)17-4-7-19(8-5-17)34-25(26,27)28/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyWGUARUBNBKZRQK-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.06
Rot. Bonds5

About 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 139491354) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID139491354
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC1(C)COC(C)(CCN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)CO1
InChIInChI=1S/C25H28F3NO5/c1-23(2)15-33-24(3,16-32-23)10-11-29-12-13-31-21-9-6-18(14-20(21)22(29)30)17-4-7-19(8-5-17)34-25(26,27)28/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyWGUARUBNBKZRQK-UHFFFAOYSA-N
XLogP5.06
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 139491354) is 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CC1(C)COC(C)(CCN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)CO1.
What is the InChIKey of 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is WGUARUBNBKZRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO5/c1-23(2)15-33-24(3,16-32-23)10-11-29-12-13-31-21-9-6-18(14-20(21)22(29)30)17-4-7-19(8-5-17)34-25(26,27)28/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 479.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139491354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).