bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

C69H82BrN3O20 — CID 158063417

About bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (PubChem CID 158063417) has the molecular formula C69H82BrN3O20 and a molecular weight of 1353.32 g/mol. Its IUPAC name is bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.

Molecular Properties

• Compound Name: bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
• PubChem CID: 158063417
• Molecular Formula: C69H82BrN3O20
• Molecular Weight: 1353.32 g/mol
• Exact Mass: 1351.47
• IUPAC Name: bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1cc(Br)c(OCCCOC)cc1OC[C@H]2C(C)C.COCCCOc1cc2c(cc1C(C)=O)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2.COCCCOc1cc2c(cc1C(C)=O)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2
• InChI: InChI=1S/C23H28BrNO6.2C23H27NO7/c1-5-29-23(27)16-12-25-18(10-20(16)26)15-9-17(24)22(30-8-6-7-28-4)11-21(15)31-13-19(25)14(2)3;2*1-13(2)19-12-31-22-10-21(30-7-5-6-29-4)15(14(3)25)8-16(22)18-9-20(26)17(23(27)28)11-24(18)19/h9-12,14,19H,5-8,13H2,1-4H3;2*8-11,13,19H,5-7,12H2,1-4H3,(H,27,28)/t3*19-/m000/s1
• InChIKey: FKXWGXQFFVVGDL-HMYDBCSRSA-N
• XLogP: 11.30
• TPSA: 284.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.32
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?

The IUPAC name of bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (CID 158063417) is bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.

What is the SMILES notation for bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?

The canonical SMILES for bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(Br)c(OCCCOC)cc1OC[C@H]2C(C)C.COCCCOc1cc2c(cc1C(C)=O)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2.COCCCOc1cc2c(cc1C(C)=O)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2.

What is the InChIKey of bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?

The InChIKey is FKXWGXQFFVVGDL-HMYDBCSRSA-N. The full InChI is InChI=1S/C23H28BrNO6.2C23H27NO7/c1-5-29-23(27)16-12-25-18(10-20(16)26)15-9-17(24)22(30-8-6-7-28-4)11-21(15)31-13-19(25)14(2)3;2*1-13(2)19-12-31-22-10-21(30-7-5-6-29-4)15(14(3)25)8-16(22)18-9-20(26)17(23(27)28)11-24(18)19/h9-12,14,19H,5-8,13H2,1-4H3;2*8-11,13,19H,5-7,12H2,1-4H3,(H,27,28)/t3*19-/m000/s1.

What are the key properties of bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?

bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate has a molecular weight of 1353.32 g/mol, XLogP of 11.30, 24 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is sourced from PubChem (CID 158063417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).