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CAS 130049-83-1 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-7-methoxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one molecular structure lightbox
CAS RN: 130049-83-1

3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-7-methoxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

  • Product code: SSC-036771
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 130049-83-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

130049-83-1 / 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-methoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

Standard CAS: 130049-83-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130049-83-1
Multi CAS
No
Molecular Formula
C24H29FN4O3
Molecular Weight
440.500000
Exact Mass
440.222369
SMILES
CC1=C(C(=O)N2CC(CCC2=N1)OC)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
InChI
InChI=1S/C24H29FN4O3/c1-15-19(24(30)29-14-18(31-2)4-6-22(29)26-15)9-12-28-10-7-16(8-11-28)23-20-5-3-17(25)13-21(20)32-27-23/h3,5,13,16,18H,4,6-12,14H2,1-2H3
InChIKey
DJOZJQFKYPYSCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
118.44
TPSA
73.39

LogP / Solubility

WLOGP
3.22
MLOGP
2.86
XLogP3
2.3
Consensus LogP
2.79
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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