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CAS 354812-41-2 1-cyclopropyl-7-(2,8-diazabicyclo[4.3.0]non-8-yl)-6-fluoro-8-methoxy-4 -oxo-quinoline-3-carboxylic acid molecular structure lightbox
CAS RN: 354812-41-2

1-cyclopropyl-7-(2,8-diazabicyclo[4.3.0]non-8-yl)-6-fluoro-8-methoxy-4 -oxo-quinoline-3-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250404 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS354812-41-2
  • Purity/Analytical Methods: >99.0%
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354812-41-2 / 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

Standard CAS: 354812-41-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
354812-41-2
Multi CAS
Yes
Molecular Formula
C21FH24N3O4
Molecular Weight
401.400000
Exact Mass
401.175084
InChI
InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)
InChIKey
FABPRXSRWADJSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
106.68
TPSA
83.8

LogP / Solubility

WLOGP
2.37
MLOGP
2.11
XLogP3
0.6
Consensus LogP
1.69
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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
No
Log Kp (skin permeation)
-3.49

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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