benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate

C35H36F2N8O3 — CID 118221135

IUPACbenzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@H]6OCCN(C(=O)OCc7ccccc7)[C@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C35H36F2N8O3/c1-21(2)45-22(3)41-33-27(36)11-25(12-29(33)45)26-13-32(38-16-28(26)37)42-34-39-14-24(15-40-34)17-43-18-30-31(19-43)47-10-9-44(30)35(46)48-20-23-7-5-4-6-8-23/h4-8,11-16,21,30-31H,9-10,17-20H2,1-3H3,(H,38,39,40,42)/t30-,31+/m0/s1
InChIKeyRQLRRULEVBUMBD-IOWSJCHKSA-N
MW654.72 g/mol
LogP6.02
Rot. Bonds8

About benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate

benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate (PubChem CID 118221135) has the molecular formula C35H36F2N8O3 and a molecular weight of 654.72 g/mol. Its IUPAC name is benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate
PubChem CID118221135
Molecular FormulaC35H36F2N8O3
Molecular Weight654.72 g/mol
Exact Mass654.29
IUPAC Namebenzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@H]6OCCN(C(=O)OCc7ccccc7)[C@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C35H36F2N8O3/c1-21(2)45-22(3)41-33-27(36)11-25(12-29(33)45)26-13-32(38-16-28(26)37)42-34-39-14-24(15-40-34)17-43-18-30-31(19-43)47-10-9-44(30)35(46)48-20-23-7-5-4-6-8-23/h4-8,11-16,21,30-31H,9-10,17-20H2,1-3H3,(H,38,39,40,42)/t30-,31+/m0/s1
InChIKeyRQLRRULEVBUMBD-IOWSJCHKSA-N
XLogP6.02
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate?
The IUPAC name of benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate (CID 118221135) is benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate is Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@H]6OCCN(C(=O)OCc7ccccc7)[C@H]6C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate?
The InChIKey is RQLRRULEVBUMBD-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H36F2N8O3/c1-21(2)45-22(3)41-33-27(36)11-25(12-29(33)45)26-13-32(38-16-28(26)37)42-34-39-14-24(15-40-34)17-43-18-30-31(19-43)47-10-9-44(30)35(46)48-20-23-7-5-4-6-8-23/h4-8,11-16,21,30-31H,9-10,17-20H2,1-3H3,(H,38,39,40,42)/t30-,31+/m0/s1.
What are the key properties of benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate?
benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate has a molecular weight of 654.72 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,7aR)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 118221135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).