tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate

C41H52FN6O4+ — CID 171094992

IUPACtert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate
SMILESC/C=N\N1C=CC(Oc2cc(F)c(N/C(=N/C=C/CCC)c3c(C)ccc4c3OCC3=[N+]4CCN(C(=O)OC(C)(C)C)C3)cc2C)=CC1=C(C)CC
InChIInChI=1S/C41H52FN6O4/c1-10-13-14-18-43-39(37-28(5)15-16-34-38(37)50-26-30-25-46(20-21-47(30)34)40(49)52-41(7,8)9)45-33-22-29(6)36(24-32(33)42)51-31-17-19-48(44-12-3)35(23-31)27(4)11-2/h12,14-19,22-24H,10-11,13,20-21,25-26H2,1-9H3,(H,43,45)/q+1/b18-14+,35-27?,44-12-
InChIKeyFPFWEBLJQDNSAU-AWZPOUGESA-N
MW711.90 g/mol
LogP9.12
Rot. Bonds9

About tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate

tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate (PubChem CID 171094992) has the molecular formula C41H52FN6O4+ and a molecular weight of 711.90 g/mol. Its IUPAC name is tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]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-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate
PubChem CID171094992
Molecular FormulaC41H52FN6O4+
Molecular Weight711.90 g/mol
Exact Mass711.40
IUPAC Nametert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate
SMILESC/C=N\N1C=CC(Oc2cc(F)c(N/C(=N/C=C/CCC)c3c(C)ccc4c3OCC3=[N+]4CCN(C(=O)OC(C)(C)C)C3)cc2C)=CC1=C(C)CC
InChIInChI=1S/C41H52FN6O4/c1-10-13-14-18-43-39(37-28(5)15-16-34-38(37)50-26-30-25-46(20-21-47(30)34)40(49)52-41(7,8)9)45-33-22-29(6)36(24-32(33)42)51-31-17-19-48(44-12-3)35(23-31)27(4)11-2/h12,14-19,22-24H,10-11,13,20-21,25-26H2,1-9H3,(H,43,45)/q+1/b18-14+,35-27?,44-12-
InChIKeyFPFWEBLJQDNSAU-AWZPOUGESA-N
XLogP9.12
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.90
LogP ≤ 59.12
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]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-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate (CID 171094992) is tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]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-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]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-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate is C/C=N\N1C=CC(Oc2cc(F)c(N/C(=N/C=C/CCC)c3c(C)ccc4c3OCC3=[N+]4CCN(C(=O)OC(C)(C)C)C3)cc2C)=CC1=C(C)CC.
What is the InChIKey of tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate?
The InChIKey is FPFWEBLJQDNSAU-AWZPOUGESA-N. The full InChI is InChI=1S/C41H52FN6O4/c1-10-13-14-18-43-39(37-28(5)15-16-34-38(37)50-26-30-25-46(20-21-47(30)34)40(49)52-41(7,8)9)45-33-22-29(6)36(24-32(33)42)51-31-17-19-48(44-12-3)35(23-31)27(4)11-2/h12,14-19,22-24H,10-11,13,20-21,25-26H2,1-9H3,(H,43,45)/q+1/b18-14+,35-27?,44-12-.
What are the key properties of tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate?
tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate has a molecular weight of 711.90 g/mol, XLogP of 9.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[N-[4-[[2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-N'-[(E)-pent-1-enyl]carbamimidoyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-3-carboxylate is sourced from PubChem (CID 171094992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).