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

C40H44F4N4O6 — CID 155406927

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

ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate (PubChem CID 155406927) has the molecular formula C40H44F4N4O6 and a molecular weight of 752.81 g/mol. Its IUPAC name is ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate
• PubChem CID: 155406927
• Molecular Formula: C40H44F4N4O6
• Molecular Weight: 752.81 g/mol
• Exact Mass: 752.32
• IUPAC Name: ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate
• SMILES: CCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCC(C)(C)OCC(C)(C)C(=O)Oc5c(F)c(F)cc(F)c5F)CC4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C40H44F4N4O6/c1-6-52-37(50)28-19-26-11-10-25(20-31(26)46-32(45)21-28)24-8-7-9-27(18-24)36(49)48-16-14-47(15-17-48)13-12-40(4,5)53-23-39(2,3)38(51)54-35-33(43)29(41)22-30(42)34(35)44/h7-11,18-20,22H,6,12-17,21,23H2,1-5H3,(H2,45,46)
• InChIKey: OLYHKQMJRLGXDM-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 123.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.81
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate?

The IUPAC name of ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate (CID 155406927) is ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate.

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

The canonical SMILES for ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2ccc(-c3cccc(C(=O)N4CCN(CCC(C)(C)OCC(C)(C)C(=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-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate?

The InChIKey is OLYHKQMJRLGXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F4N4O6/c1-6-52-37(50)28-19-26-11-10-25(20-31(26)46-32(45)21-28)24-8-7-9-27(18-24)36(49)48-16-14-47(15-17-48)13-12-40(4,5)53-23-39(2,3)38(51)54-35-33(43)29(41)22-30(42)34(35)44/h7-11,18-20,22H,6,12-17,21,23H2,1-5H3,(H2,45,46).

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

ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate has a molecular weight of 752.81 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-8-[3-[4-[3-[2,2-dimethyl-3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]-3-methylbutyl]piperazine-1-carbonyl]phenyl]-3H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 155406927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).