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CAS 914087-65-3 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 3-fluorohexadecahydro-1,4a,6a-triMethyl-2-oxo-, Methyl ester, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- molecular structure lightbox
CAS RN: 914087-65-3

1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 3-fluorohexadecahydro-1,4a,6a-triMethyl-2-oxo-, Methyl ester, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-

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Batchno.20250607 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS914087-65-3
  • Purity/Analytical Methods: >99.0%
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914087-65-3 / methyl 8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate

Standard CAS: 914087-65-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
914087-65-3
Multi CAS
Yes
Molecular Formula
C21FH32NO3
Molecular Weight
365.500000
Exact Mass
365.236622
InChI
InChI=1S/C21H32FNO3/c1-20-10-9-14-12(13(20)6-7-15(20)19(25)26-4)5-8-17-21(14,2)11-16(22)18(24)23(17)3/h12-17H,5-11H2,1-4H3/t12-,13-,14-,15+,16?,17+,20-,21+/m0/s1
InChIKey
KORNLUVRNUHNPK-OSAZUBOVSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
95.96
TPSA
46.61

LogP / Solubility

WLOGP
3.59
MLOGP
3.18
XLogP3
4.3
Consensus LogP
3.69
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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