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CAS 1206102-11-5 (4R,12aS)-N-(2,4-difluorobenzyl)-7-benzylhydroxy-4-Methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxaMide molecular structure lightbox
CAS RN: 1206102-11-5

(4R,12aS)-N-(2,4-difluorobenzyl)-7-benzylhydroxy-4-Methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxaMide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1206102-11-5
  • Purity/Analytical Methods: >99.0%
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1206102-11-5 / (3S,7R)-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(4R,12aS)-7-(Benzyloxy)-N-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide | Dolutegravir o-benzyl impurity | SJ4GZ8739L

Standard CAS: 1206102-11-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1206102-11-5
Multi CAS
Yes
Molecular Formula
C27H25F2N3O5
Molecular Weight
509.500000
Exact Mass
509.176227
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)OCC5=CC=CC=C5
InChI
InChI=1S/C27H25F2N3O5/c1-16-9-10-36-22-14-31-13-20(26(34)30-12-18-7-8-19(28)11-21(18)29)24(33)25(23(31)27(35)32(16)22)37-15-17-5-3-2-4-6-17/h2-8,11,13,16,22H,9-10,12,14-15H2,1H3,(H,30,34)/t16-,22+/m1/s1
InChIKey
RWEIORQEUUWOLH-ZHRRBRCNSA-N
Synonyms
(4R,12aS)-7-(Benzyloxy)-N-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide Dolutegravir o-benzyl impurity SJ4GZ8739L (4R,12aS)-7-(Benzyloxy)-N-(2,4-difluorobenzyl)-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide (4R,12aS)-N-((2,4-Difluorophenyl)methyl)-3,4,6,8,12,12a-hexahydro-4-methyl-6,8-dioxo-7-(phenylmethoxy)-2H-pyrido(1',2':4,5)pyrazino(2,1-b)(1,3)oxazine-9-carboxamide

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
128.99
TPSA
89.87

LogP / Solubility

WLOGP
3.23
MLOGP
2.88
XLogP3
3.7
Consensus LogP
3.27
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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