![CAS 1292904-74-5 1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-((4aR,7aR)-tetrahydro-1H-pyrrolo[3,4-b]pyridin-6(2H,7H,7aH)-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrobroMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1292904-74-5.gif)
CAS RN: 1292904-74-5
1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-((4aR,7aR)-tetrahydro-1H-pyrrolo[3,4-b]pyridin-6(2H,7H,7aH)-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrobroMide
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251123 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1292904-74-5
- Purity/Analytical Methods: >99.0%
1292904-74-5 / 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinoline-3-carboxylic acid;hydrobromide
Basic Information
CAS
1292904-74-5
Multi CAS
No
Molecular Formula
C20H23BrFN3O4
Molecular Weight
468.300000
Exact Mass
467.085600
SMILES
C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3O)N(C=C(C4=O)C(=O)O)C5CC5)F.Br
InChI
InChI=1S/C20H22FN3O4.BrH/c21-14-6-12-16(24(11-3-4-11)8-13(18(12)25)20(27)28)19(26)17(14)23-7-10-2-1-5-22-15(10)9-23;/h6,8,10-11,15,22,26H,1-5,7,9H2,(H,27,28);1H/t10-,15+;/m0./s1
InChIKey
VJTHCZDXAAGHAF-OEQYQXMYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
112.11
TPSA
94.8
LogP / Solubility
WLOGP
2.65
MLOGP
2.36
XLogP3
2.65
Consensus LogP
2.55
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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