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CAS 1139889-93-2 6,8-Difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline molecular structure lightbox
CAS RN: 1139889-93-2

6,8-Difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

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  • Product code: starshine_CAS1139889-93-2
  • Purity/Analytical Methods: >99.0%
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1139889-93-2 / (3aR,9bS)-6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6,8-Difluoro-3a,4,5,9b-tetrahydro-4-(3-pyridinyl)-3H-cyclopenta[c]quinoline | 6,8-Difluoro-3a,4,5,9b-tetrahydro-4-(3-pyridinyl)-3H-cyclopenta(c)quinoline | RefChem:538776

Standard CAS: 1139889-93-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1139889-93-2
Multi CAS
Yes
Molecular Formula
C17H14F2N2
Molecular Weight
284.300000
Exact Mass
284.112505
SMILES
C1C=C[C@H]2[C@@H]1C(NC3=C2C=C(C=C3F)F)C4=CN=CC=C4
InChI
InChI=1S/C17H14F2N2/c18-11-7-14-12-4-1-5-13(12)16(10-3-2-6-20-9-10)21-17(14)15(19)8-11/h1-4,6-9,12-13,16,21H,5H2/t12-,13+,16?/m0/s1
InChIKey
NJZHEQOUHLZCOX-FTLRAWMYSA-N
Synonyms
6,8-Difluoro-3a,4,5,9b-tetrahydro-4-(3-pyridinyl)-3H-cyclopenta[c]quinoline 6,8-Difluoro-3a,4,5,9b-tetrahydro-4-(3-pyridinyl)-3H-cyclopenta(c)quinoline RefChem:538776 (Rac)-Golgicide A 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.95
TPSA
24.92

LogP / Solubility

WLOGP
4.19
MLOGP
3.69
XLogP3
3.5
Consensus LogP
3.79
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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