tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane

C28H43ClN2O6 — CID 142344329

About tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane

tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane (PubChem CID 142344329) has the molecular formula C28H43ClN2O6 and a molecular weight of 539.11 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane.

Molecular Properties

• Compound Name: tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane
• PubChem CID: 142344329
• Molecular Formula: C28H43ClN2O6
• Molecular Weight: 539.11 g/mol
• Exact Mass: 538.28
• IUPAC Name: tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane
• SMILES: CC.CCC.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(N(C)C(=O)OC(C)(C)C)cn1CCO2
• InChI: InChI=1S/C23H29ClN2O6.C3H8.C2H6/c1-23(2,3)32-22(28)25(4)18-14-26-7-10-31-20-13-21(30-9-6-8-29-5)16(24)11-15(20)17(26)12-19(18)27;1-3-2;1-2/h11-14H,6-10H2,1-5H3;3H2,1-2H3;1-2H3
• InChIKey: SAHPVMQMLBQALN-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 79.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.11
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane?

The IUPAC name of tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane (CID 142344329) is tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane.

What is the SMILES notation for tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane?

The canonical SMILES for tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane is CC.CCC.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(N(C)C(=O)OC(C)(C)C)cn1CCO2.

What is the InChIKey of tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane?

The InChIKey is SAHPVMQMLBQALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O6.C3H8.C2H6/c1-23(2,3)32-22(28)25(4)18-14-26-7-10-31-20-13-21(30-9-6-8-29-5)16(24)11-15(20)17(26)12-19(18)27;1-3-2;1-2/h11-14H,6-10H2,1-5H3;3H2,1-2H3;1-2H3.

What are the key properties of tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane?

tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane has a molecular weight of 539.11 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]-N-methylcarbamate;ethane;propane is sourced from PubChem (CID 142344329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).