tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate

C22H26ClIN4O3 — CID 171408544

About tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate

tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate (PubChem CID 171408544) has the molecular formula C22H26ClIN4O3 and a molecular weight of 556.83 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate
• PubChem CID: 171408544
• Molecular Formula: C22H26ClIN4O3
• Molecular Weight: 556.83 g/mol
• Exact Mass: 556.07
• IUPAC Name: tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate
• SMILES: CC1Oc2c(I)cc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2Nc2ncnc(Cl)c21
• InChI: InChI=1S/C22H26ClIN4O3/c1-12-17-19(23)25-11-26-20(17)27-16-10-14(9-15(24)18(16)30-12)13-5-7-28(8-6-13)21(29)31-22(2,3)4/h9-13H,5-8H2,1-4H3,(H,25,26,27)
• InChIKey: GSNQCXQGOGJTFW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.83
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate (CID 171408544) is tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate is CC1Oc2c(I)cc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2Nc2ncnc(Cl)c21.

What is the InChIKey of tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate?

The InChIKey is GSNQCXQGOGJTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClIN4O3/c1-12-17-19(23)25-11-26-20(17)27-16-10-14(9-15(24)18(16)30-12)13-5-7-28(8-6-13)21(29)31-22(2,3)4/h9-13H,5-8H2,1-4H3,(H,25,26,27).

What are the key properties of tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate?

tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate has a molecular weight of 556.83 g/mol, XLogP of 6.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-chloro-7-iodo-5-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 171408544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).