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CAS 1335210-35-9 (4R,12aS)-N-(2,4-Difluorobenzyl)-7-Methoxy-4-Methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxaMide molecular structure lightbox
CAS RN: 1335210-35-9

(4R,12aS)-N-(2,4-Difluorobenzyl)-7-Methoxy-4-Methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxaMide

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Batchno.20250108 10g Out of stock Inquiry
Batchno.20260317 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS1335210-35-9
  • Purity/Analytical Methods: >99.0%
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1335210-35-9 / (3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

Standard CAS: 1335210-35-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1335210-35-9
Multi CAS
No
Molecular Formula
C21H21F2N3O5
Molecular Weight
433.400000
Exact Mass
433.144927
SMILES
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OC
InChI
InChI=1S/C21H21F2N3O5/c1-11-5-6-31-16-10-25-9-14(18(27)19(30-2)17(25)21(29)26(11)16)20(28)24-8-12-3-4-13(22)7-15(12)23/h3-4,7,9,11,16H,5-6,8,10H2,1-2H3,(H,24,28)/t11-,16+/m1/s1
InChIKey
MOSMLVZNRGURDI-BZNIZROVSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
104.77
TPSA
89.87

LogP / Solubility

WLOGP
1.66
MLOGP
1.49
XLogP3
2.2
Consensus LogP
1.78
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.19

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (50%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501

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