![CAS 603300-92-1 tert-butyl 9-fluoro-3,4-dihydro-[1,4]diazepino[6,7,1-hi]indole-2(1H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/603300-92-1.gif)
CAS RN: 603300-92-1
tert-butyl 9-fluoro-3,4-dihydro-[1,4]diazepino[6,7,1-hi]indole-2(1H)-carboxylate
- Product code: SSC-168920
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 | Shenzhen | Inquiry |
603300-92-1 / tert-butyl 6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
Basic Information
CAS
603300-92-1
Multi CAS
No
Molecular Formula
C16FH19N2O2
Molecular Weight
290.330000
Exact Mass
290.143056
InChI
InChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18/h4-5,8-9H,6-7,10H2,1-3H3
InChIKey
VPMZEHPGOOFIIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
78.54
TPSA
34.47
LogP / Solubility
WLOGP
3.53
MLOGP
3.12
XLogP3
2.5
Consensus LogP
3.05
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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