ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate

C45H54F4N4O11 — CID 155652842

IUPACethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1
InChIInChI=1S/C45H54F4N4O11/c1-2-63-45(56)35-27-33-7-6-32(28-38(33)51-39(50)29-35)31-4-3-5-34(26-31)44(55)53-11-9-52(10-12-53)13-15-58-17-19-60-21-23-62-25-24-61-22-20-59-18-16-57-14-8-40(54)64-43-41(48)36(46)30-37(47)42(43)49/h3-7,26-28,30H,2,8-25,29H2,1H3,(H2,50,51)
InChIKeyGNTLYTOHDZCIRY-UHFFFAOYSA-N
MW902.94 g/mol
LogP5.10
Rot. Bonds26

About ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate

ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate (PubChem CID 155652842) has the molecular formula C45H54F4N4O11 and a molecular weight of 902.94 g/mol. Its IUPAC name is ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate
PubChem CID155652842
Molecular FormulaC45H54F4N4O11
Molecular Weight902.94 g/mol
Exact Mass902.37
IUPAC Nameethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1
InChIInChI=1S/C45H54F4N4O11/c1-2-63-45(56)35-27-33-7-6-32(28-38(33)51-39(50)29-35)31-4-3-5-34(26-31)44(55)53-11-9-52(10-12-53)13-15-58-17-19-60-21-23-62-25-24-61-22-20-59-18-16-57-14-8-40(54)64-43-41(48)36(46)30-37(47)42(43)49/h3-7,26-28,30H,2,8-25,29H2,1H3,(H2,50,51)
InChIKeyGNTLYTOHDZCIRY-UHFFFAOYSA-N
XLogP5.10
TPSA169.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.94
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate (CID 155652842) is ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1.
What is the InChIKey of ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate?
The InChIKey is GNTLYTOHDZCIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F4N4O11/c1-2-63-45(56)35-27-33-7-6-32(28-38(33)51-39(50)29-35)31-4-3-5-34(26-31)44(55)53-11-9-52(10-12-53)13-15-58-17-19-60-21-23-62-25-24-61-22-20-59-18-16-57-14-8-40(54)64-43-41(48)36(46)30-37(47)42(43)49/h3-7,26-28,30H,2,8-25,29H2,1H3,(H2,50,51).
What are the key properties of ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate?
ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate has a molecular weight of 902.94 g/mol, XLogP of 5.10, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-8-[3-[4-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 155652842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).