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

C22H26ClNO6 — CID 171350588

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

(7R)-2-chloro-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 171350588) has the molecular formula C22H26ClNO6 and a molecular weight of 435.90 g/mol. Its IUPAC name is (7R)-2-chloro-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-2-chloro-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• PubChem CID: 171350588
• Molecular Formula: C22H26ClNO6
• Molecular Weight: 435.90 g/mol
• Exact Mass: 435.14
• IUPAC Name: (7R)-2-chloro-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](CC(C)C)CO2
• InChI: InChI=1S/C22H26ClNO6/c1-13(2)7-14-12-30-20-10-21(29-6-4-5-28-3)17(23)8-15(20)18-9-19(25)16(22(26)27)11-24(14)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,27)/t14-/m1/s1
• InChIKey: ZHBFPCDKFJCANY-CQSZACIVSA-N
• XLogP: 4.26
• 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	435.90
LogP ≤ 5	4.26
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-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The IUPAC name of (7R)-2-chloro-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 171350588) is (7R)-2-chloro-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

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

The canonical SMILES for (7R)-2-chloro-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](CC(C)C)CO2.

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

The InChIKey is ZHBFPCDKFJCANY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26ClNO6/c1-13(2)7-14-12-30-20-10-21(29-6-4-5-28-3)17(23)8-15(20)18-9-19(25)16(22(26)27)11-24(14)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,27)/t14-/m1/s1.

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

(7R)-2-chloro-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 435.90 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-chloro-3-(3-methoxypropoxy)-7-(2-methylpropyl)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 171350588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).