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

C20H22ClNO6 — CID 147614716

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

(7R)-2-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 147614716) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is (7R)-2-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-2-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• PubChem CID: 147614716
• Molecular Formula: C20H22ClNO6
• Molecular Weight: 407.85 g/mol
• Exact Mass: 407.11
• IUPAC Name: (7R)-2-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• SMILES: CC[C@@H]1COc2cc(OCCCOC)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
• InChI: InChI=1S/C20H22ClNO6/c1-3-12-11-28-18-9-19(27-6-4-5-26-2)15(21)7-13(18)16-8-17(23)14(20(24)25)10-22(12)16/h7-10,12H,3-6,11H2,1-2H3,(H,24,25)/t12-/m1/s1
• InChIKey: GCRLRLSZDKBPPW-GFCCVEGCSA-N
• XLogP: 3.63
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.85
LogP ≤ 5	3.63
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-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The IUPAC name of (7R)-2-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 147614716) is (7R)-2-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

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

The canonical SMILES for (7R)-2-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is CC[C@@H]1COc2cc(OCCCOC)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.

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

The InChIKey is GCRLRLSZDKBPPW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-3-12-11-28-18-9-19(27-6-4-5-26-2)15(21)7-13(18)16-8-17(23)14(20(24)25)10-22(12)16/h7-10,12H,3-6,11H2,1-2H3,(H,24,25)/t12-/m1/s1.

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

(7R)-2-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 407.85 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-chloro-7-ethyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 147614716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).