tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate

C20H26BrN5O4 — CID 90220768

About tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate

tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate (PubChem CID 90220768) has the molecular formula C20H26BrN5O4 and a molecular weight of 480.36 g/mol. Its IUPAC name is tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate
• PubChem CID: 90220768
• Molecular Formula: C20H26BrN5O4
• Molecular Weight: 480.36 g/mol
• Exact Mass: 479.12
• IUPAC Name: tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate
• SMILES: CC1C(=O)NN=C2COc3cc(Br)c(NC4(C)CN(C(=O)OC(C)(C)C)C4)cc3N21
• InChI: InChI=1S/C20H26BrN5O4/c1-11-17(27)24-23-16-8-29-15-6-12(21)13(7-14(15)26(11)16)22-20(5)9-25(10-20)18(28)30-19(2,3)4/h6-7,11,22H,8-10H2,1-5H3,(H,24,27)
• InChIKey: OJLMNVZGKRPATP-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.36
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate (CID 90220768) is tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate is CC1C(=O)NN=C2COc3cc(Br)c(NC4(C)CN(C(=O)OC(C)(C)C)C4)cc3N21.

What is the InChIKey of tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate?

The InChIKey is OJLMNVZGKRPATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O4/c1-11-17(27)24-23-16-8-29-15-6-12(21)13(7-14(15)26(11)16)22-20(5)9-25(10-20)18(28)30-19(2,3)4/h6-7,11,22H,8-10H2,1-5H3,(H,24,27).

What are the key properties of tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate?

tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate has a molecular weight of 480.36 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 90220768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).