benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

C36H38F2N8O3 — CID 118221015

IUPACbenzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5CC[C@H]6[C@H](C5)OCCN6C(=O)OCc5ccccc5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C36H38F2N8O3/c1-22(2)46-23(3)42-34-28(37)13-26(14-31(34)46)27-15-33(39-18-29(27)38)43-35-40-16-25(17-41-35)19-44-10-9-30-32(20-44)48-12-11-45(30)36(47)49-21-24-7-5-4-6-8-24/h4-8,13-18,22,30,32H,9-12,19-21H2,1-3H3,(H,39,40,41,43)/t30-,32-/m0/s1
InChIKeyYLNBKQCKZIBJGW-CDZUIXILSA-N
MW668.75 g/mol
LogP6.41
Rot. Bonds8

About benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (PubChem CID 118221015) has the molecular formula C36H38F2N8O3 and a molecular weight of 668.75 g/mol. Its IUPAC name is benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
PubChem CID118221015
Molecular FormulaC36H38F2N8O3
Molecular Weight668.75 g/mol
Exact Mass668.30
IUPAC Namebenzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5CC[C@H]6[C@H](C5)OCCN6C(=O)OCc5ccccc5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C36H38F2N8O3/c1-22(2)46-23(3)42-34-28(37)13-26(14-31(34)46)27-15-33(39-18-29(27)38)43-35-40-16-25(17-41-35)19-44-10-9-30-32(20-44)48-12-11-45(30)36(47)49-21-24-7-5-4-6-8-24/h4-8,13-18,22,30,32H,9-12,19-21H2,1-3H3,(H,39,40,41,43)/t30-,32-/m0/s1
InChIKeyYLNBKQCKZIBJGW-CDZUIXILSA-N
XLogP6.41
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The IUPAC name of benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (CID 118221015) is benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5CC[C@H]6[C@H](C5)OCCN6C(=O)OCc5ccccc5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The InChIKey is YLNBKQCKZIBJGW-CDZUIXILSA-N. The full InChI is InChI=1S/C36H38F2N8O3/c1-22(2)46-23(3)42-34-28(37)13-26(14-31(34)46)27-15-33(39-18-29(27)38)43-35-40-16-25(17-41-35)19-44-10-9-30-32(20-44)48-12-11-45(30)36(47)49-21-24-7-5-4-6-8-24/h4-8,13-18,22,30,32H,9-12,19-21H2,1-3H3,(H,39,40,41,43)/t30-,32-/m0/s1.
What are the key properties of benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate has a molecular weight of 668.75 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,8aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 118221015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).