[2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate

C40H42Cl2F3N7O6 — CID 123560018

IUPAC[2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate
SMILESC=C/N=C(\OCC(=O)NCC1CNCCOC1c1ccc(Cl)c(F)c1)C(F)/C=C/C1CNCC(CNC(=O)COc2ncccc2C#N)C(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C40H42Cl2F3N7O6/c1-2-49-40(57-23-36(54)51-19-27-17-47-12-13-55-37(27)24-5-8-30(41)33(44)14-24)32(43)10-7-29-21-48-18-28(38(58-29)25-6-9-31(42)34(45)15-25)20-52-35(53)22-56-39-26(16-46)4-3-11-50-39/h2-11,14-15,27-29,32,37-38,47-48H,1,12-13,17-23H2,(H,51,54)(H,52,53)/b10-7+,49-40-
InChIKeyRQSHGJCIHAHRDP-AIWYHCQRSA-N
MW844.72 g/mol
LogP4.93
Rot. Bonds15

About [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate

[2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate (PubChem CID 123560018) has the molecular formula C40H42Cl2F3N7O6 and a molecular weight of 844.72 g/mol. Its IUPAC name is [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate.

Molecular Properties

Compound Name[2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate
PubChem CID123560018
Molecular FormulaC40H42Cl2F3N7O6
Molecular Weight844.72 g/mol
Exact Mass843.25
IUPAC Name[2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate
SMILESC=C/N=C(\OCC(=O)NCC1CNCCOC1c1ccc(Cl)c(F)c1)C(F)/C=C/C1CNCC(CNC(=O)COc2ncccc2C#N)C(c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C40H42Cl2F3N7O6/c1-2-49-40(57-23-36(54)51-19-27-17-47-12-13-55-37(27)24-5-8-30(41)33(44)14-24)32(43)10-7-29-21-48-18-28(38(58-29)25-6-9-31(42)34(45)15-25)20-52-35(53)22-56-39-26(16-46)4-3-11-50-39/h2-11,14-15,27-29,32,37-38,47-48H,1,12-13,17-23H2,(H,51,54)(H,52,53)/b10-7+,49-40-
InChIKeyRQSHGJCIHAHRDP-AIWYHCQRSA-N
XLogP4.93
TPSA168.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.72
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate?
The IUPAC name of [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate (CID 123560018) is [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate.
What is the SMILES notation for [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate?
The canonical SMILES for [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate is C=C/N=C(\OCC(=O)NCC1CNCCOC1c1ccc(Cl)c(F)c1)C(F)/C=C/C1CNCC(CNC(=O)COc2ncccc2C#N)C(c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate?
The InChIKey is RQSHGJCIHAHRDP-AIWYHCQRSA-N. The full InChI is InChI=1S/C40H42Cl2F3N7O6/c1-2-49-40(57-23-36(54)51-19-27-17-47-12-13-55-37(27)24-5-8-30(41)33(44)14-24)32(43)10-7-29-21-48-18-28(38(58-29)25-6-9-31(42)34(45)15-25)20-52-35(53)22-56-39-26(16-46)4-3-11-50-39/h2-11,14-15,27-29,32,37-38,47-48H,1,12-13,17-23H2,(H,51,54)(H,52,53)/b10-7+,49-40-.
What are the key properties of [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate?
[2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate has a molecular weight of 844.72 g/mol, XLogP of 4.93, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] (E)-4-[7-(4-chloro-3-fluorophenyl)-6-[[[2-[(3-cyano-2-pyridinyl)oxy]acetyl]amino]methyl]-1,4-oxazepan-2-yl]-N-ethenyl-2-fluorobut-3-enimidate is sourced from PubChem (CID 123560018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).