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

C27H41ClN2O6 — CID 142344187

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

tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]carbamate;ethane;propane (PubChem CID 142344187) has the molecular formula C27H41ClN2O6 and a molecular weight of 525.09 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]carbamate;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]carbamate;ethane;propane
• PubChem CID: 142344187
• Molecular Formula: C27H41ClN2O6
• Molecular Weight: 525.09 g/mol
• Exact Mass: 524.27
• IUPAC Name: tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]carbamate;ethane;propane
• SMILES: CC.CCC.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(NC(=O)OC(C)(C)C)cn1CCO2
• InChI: InChI=1S/C22H27ClN2O6.C3H8.C2H6/c1-22(2,3)31-21(27)24-16-13-25-6-9-30-19-12-20(29-8-5-7-28-4)15(23)10-14(19)17(25)11-18(16)26;1-3-2;1-2/h10-13H,5-9H2,1-4H3,(H,24,27);3H2,1-2H3;1-2H3
• InChIKey: GDQLUEVBRNJTFI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.09
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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]carbamate;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]carbamate;ethane;propane (CID 142344187) is tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]carbamate;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]carbamate;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]carbamate;ethane;propane is CC.CCC.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(NC(=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]carbamate;ethane;propane?

The InChIKey is GDQLUEVBRNJTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O6.C3H8.C2H6/c1-22(2,3)31-21(27)24-16-13-25-6-9-30-19-12-20(29-8-5-7-28-4)15(23)10-14(19)17(25)11-18(16)26;1-3-2;1-2/h10-13H,5-9H2,1-4H3,(H,24,27);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]carbamate;ethane;propane?

tert-butyl N-[2-chloro-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-10-yl]carbamate;ethane;propane has a molecular weight of 525.09 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 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]carbamate;ethane;propane is sourced from PubChem (CID 142344187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).