(7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C23H27NO6 — CID 139581926

About (7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

(7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 139581926) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• PubChem CID: 139581926
• Molecular Formula: C23H27NO6
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.18
• IUPAC Name: (7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• SMILES: C=Cc1cc2c(cc1OCCCOC)OC[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C23H27NO6/c1-5-15-9-16-18-10-20(25)17(23(26)27)12-24(18)19(14(2)3)13-30-22(16)11-21(15)29-8-6-7-28-4/h5,9-12,14,19H,1,6-8,13H2,2-4H3,(H,26,27)/t19-/m0/s1
• InChIKey: ZGJDJVPGAXQONW-IBGZPJMESA-N
• XLogP: 3.86
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 139581926) is (7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

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

The canonical SMILES for (7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is C=Cc1cc2c(cc1OCCCOC)OC[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2.

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

The InChIKey is ZGJDJVPGAXQONW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27NO6/c1-5-15-9-16-18-10-20(25)17(23(26)27)12-24(18)19(14(2)3)13-30-22(16)11-21(15)29-8-6-7-28-4/h5,9-12,14,19H,1,6-8,13H2,2-4H3,(H,26,27)/t19-/m0/s1.

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

(7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-ethenyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 139581926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).