2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

C27H32N4O5 — CID 67137495

About 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 67137495) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• PubChem CID: 67137495
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• SMILES: [H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2
• InChI: InChI=1S/C27H32N4O5/c1-6-35-22-10-17-12-31(26(28)18(17)7-16(22)11-23(33)29-5)13-21(32)15-8-19(27(2,3)4)25-20(9-15)30-24(34)14-36-25/h7-10,28H,6,11-14H2,1-5H3,(H,29,33)(H,30,34)/b28-26+
• InChIKey: HKBMEOSFMZRZIJ-BYCLXTJYSA-N
• XLogP: 3.03
• TPSA: 120.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
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 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The IUPAC name of 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 67137495) is 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

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

The canonical SMILES for 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2.

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

The InChIKey is HKBMEOSFMZRZIJ-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-6-35-22-10-17-12-31(26(28)18(17)7-16(22)11-23(33)29-5)13-21(32)15-8-19(27(2,3)4)25-20(9-15)30-24(34)14-36-25/h7-10,28H,6,11-14H2,1-5H3,(H,29,33)(H,30,34)/b28-26+.

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

2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 492.58 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(8-tert-butyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 67137495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).