3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide

C26H29BrN4O5 — CID 71177870

About 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide

3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 71177870) has the molecular formula C26H29BrN4O5 and a molecular weight of 557.45 g/mol. Its IUPAC name is 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide
• PubChem CID: 71177870
• Molecular Formula: C26H29BrN4O5
• Molecular Weight: 557.45 g/mol
• Exact Mass: 556.13
• IUPAC Name: 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide
• SMILES: CCOc1cc2c(cc1C(=O)NC)C(=NBr)N(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCC(=O)N3)C2
• InChI: InChI=1S/C26H29BrN4O5/c1-6-35-21-9-15-11-31(24(30-27)16(15)10-17(21)25(34)28-5)12-20(32)14-7-18(26(2,3)4)23-19(8-14)29-22(33)13-36-23/h7-10H,6,11-13H2,1-5H3,(H,28,34)(H,29,33)
• InChIKey: UZQDNGWBIQMKTI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide?

The IUPAC name of 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide (CID 71177870) is 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide.

What is the SMILES notation for 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide?

The canonical SMILES for 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide is CCOc1cc2c(cc1C(=O)NC)C(=NBr)N(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCC(=O)N3)C2.

What is the InChIKey of 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide?

The InChIKey is UZQDNGWBIQMKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O5/c1-6-35-21-9-15-11-31(24(30-27)16(15)10-17(21)25(34)28-5)12-20(32)14-7-18(26(2,3)4)23-19(8-14)29-22(33)13-36-23/h7-10H,6,11-13H2,1-5H3,(H,28,34)(H,29,33).

What are the key properties of 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide?

3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 557.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoimino-2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 71177870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).