tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate

C38H43F2N6O4+ — CID 171095235

IUPACtert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate
SMILESC#C[C@@H](C)/C=N\N1C=CC(Oc2cc(F)c(N/C(=N/C=C/CC)c3c(C)ccc4c3OCC3=[N+]4CCN(C(=O)OC(C)(C)C)C3)cc2F)=CC1
InChIInChI=1S/C38H43F2N6O4/c1-8-10-15-41-36(43-31-20-30(40)33(21-29(31)39)49-28-13-16-45(17-14-28)42-22-25(3)9-2)34-26(4)11-12-32-35(34)48-24-27-23-44(18-19-46(27)32)37(47)50-38(5,6)7/h2,10-16,20-22,25H,8,17-19,23-24H2,1,3-7H3,(H,41,43)/q+1/b15-10+,42-22-/t25-/m1/s1
InChIKeySLBXGKXVSSOIRF-DTVBZNRWSA-N
MW685.80 g/mol
LogP7.13
Rot. Bonds8

About tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate

tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate (PubChem CID 171095235) has the molecular formula C38H43F2N6O4+ and a molecular weight of 685.80 g/mol. Its IUPAC name is tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate
PubChem CID171095235
Molecular FormulaC38H43F2N6O4+
Molecular Weight685.80 g/mol
Exact Mass685.33
IUPAC Nametert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate
SMILESC#C[C@@H](C)/C=N\N1C=CC(Oc2cc(F)c(N/C(=N/C=C/CC)c3c(C)ccc4c3OCC3=[N+]4CCN(C(=O)OC(C)(C)C)C3)cc2F)=CC1
InChIInChI=1S/C38H43F2N6O4/c1-8-10-15-41-36(43-31-20-30(40)33(21-29(31)39)49-28-13-16-45(17-14-28)42-22-25(3)9-2)34-26(4)11-12-32-35(34)48-24-27-23-44(18-19-46(27)32)37(47)50-38(5,6)7/h2,10-16,20-22,25H,8,17-19,23-24H2,1,3-7H3,(H,41,43)/q+1/b15-10+,42-22-/t25-/m1/s1
InChIKeySLBXGKXVSSOIRF-DTVBZNRWSA-N
XLogP7.13
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate?
The IUPAC name of tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate (CID 171095235) is tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate?
The canonical SMILES for tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate is C#C[C@@H](C)/C=N\N1C=CC(Oc2cc(F)c(N/C(=N/C=C/CC)c3c(C)ccc4c3OCC3=[N+]4CCN(C(=O)OC(C)(C)C)C3)cc2F)=CC1.
What is the InChIKey of tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate?
The InChIKey is SLBXGKXVSSOIRF-DTVBZNRWSA-N. The full InChI is InChI=1S/C38H43F2N6O4/c1-8-10-15-41-36(43-31-20-30(40)33(21-29(31)39)49-28-13-16-45(17-14-28)42-22-25(3)9-2)34-26(4)11-12-32-35(34)48-24-27-23-44(18-19-46(27)32)37(47)50-38(5,6)7/h2,10-16,20-22,25H,8,17-19,23-24H2,1,3-7H3,(H,41,43)/q+1/b15-10+,42-22-/t25-/m1/s1.
What are the key properties of tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate?
tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate has a molecular weight of 685.80 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[N'-[(E)-but-1-enyl]-N-[2,5-difluoro-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]phenyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate is sourced from PubChem (CID 171095235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).