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

C33H31F4N3O7 — CID 155385840

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

ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate (PubChem CID 155385840) has the molecular formula C33H31F4N3O7 and a molecular weight of 657.62 g/mol. Its IUPAC name is ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate
• PubChem CID: 155385840
• Molecular Formula: C33H31F4N3O7
• Molecular Weight: 657.62 g/mol
• Exact Mass: 657.21
• IUPAC Name: ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate
• SMILES: CCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)NCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)c3)cc2N=C(N)C1
• InChI: InChI=1S/C33H31F4N3O7/c1-2-46-33(43)23-15-21-7-6-20(16-26(21)40-27(38)17-23)19-4-3-5-22(14-19)32(42)39-9-11-45-13-12-44-10-8-28(41)47-31-29(36)24(34)18-25(35)30(31)37/h3-7,14-16,18H,2,8-13,17H2,1H3,(H2,38,40)(H,39,42)
• InChIKey: MUWMJICXVYUQAJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 138.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate?

The IUPAC name of ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate (CID 155385840) is ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate.

What is the SMILES notation for ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate?

The canonical SMILES for ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)NCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)c3)cc2N=C(N)C1.

What is the InChIKey of ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate?

The InChIKey is MUWMJICXVYUQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N3O7/c1-2-46-33(43)23-15-21-7-6-20(16-26(21)40-27(38)17-23)19-4-3-5-22(14-19)32(42)39-9-11-45-13-12-44-10-8-28(41)47-31-29(36)24(34)18-25(35)30(31)37/h3-7,14-16,18H,2,8-13,17H2,1H3,(H2,38,40)(H,39,42).

What are the key properties of ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate?

ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate has a molecular weight of 657.62 g/mol, XLogP of 5.01, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-8-[3-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethylcarbamoyl]phenyl]-3H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 155385840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).