![CAS 1430092-39-9 7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1430092-39-9.gif)
CAS RN: 1430092-39-9
7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one
- Product code: SSC-054346
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1430092-39-9 / 7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
Basic Information
CAS
1430092-39-9
Multi CAS
No
Molecular Formula
C16H12F3NO3
Molecular Weight
323.270000
Exact Mass
323.076928
SMILES
C1COC2=C(C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)C(=O)N1
InChI
InChI=1S/C16H12F3NO3/c17-16(18,19)23-12-4-1-10(2-5-12)11-3-6-14-13(9-11)15(21)20-7-8-22-14/h1-6,9H,7-8H2,(H,20,21)
InChIKey
UNKDYGGGKXYGKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.39
TPSA
47.56
LogP / Solubility
WLOGP
3.37
MLOGP
2.98
XLogP3
3.8
Consensus LogP
3.38
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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