2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide

C28H33BrN4O7 — CID 67140207

About 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide

2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide (PubChem CID 67140207) has the molecular formula C28H33BrN4O7 and a molecular weight of 617.50 g/mol. Its IUPAC name is 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide
• PubChem CID: 67140207
• Molecular Formula: C28H33BrN4O7
• Molecular Weight: 617.50 g/mol
• Exact Mass: 616.15
• IUPAC Name: 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide
• SMILES: Br.[H]/N=C1\c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(CC(=O)O)C(=O)N2
• InChI: InChI=1S/C28H32N4O7.BrH/c1-6-38-21-9-15-12-32(25(29)16(15)10-17(21)26(36)30-5)13-20(33)14-7-18(28(2,3)4)24-19(8-14)31-27(37)22(39-24)11-23(34)35;/h7-10,22,29H,6,11-13H2,1-5H3,(H,30,36)(H,31,37)(H,34,35);1H/b29-25+
• InChIKey: JRJAZFMIIUVJGD-DPWCPDSHSA-N
• XLogP: 3.52
• TPSA: 158.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.50
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide?

The IUPAC name of 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide (CID 67140207) is 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide.

What is the SMILES notation for 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide?

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

What is the InChIKey of 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide?

The InChIKey is JRJAZFMIIUVJGD-DPWCPDSHSA-N. The full InChI is InChI=1S/C28H32N4O7.BrH/c1-6-38-21-9-15-12-32(25(29)16(15)10-17(21)26(36)30-5)13-20(33)14-7-18(28(2,3)4)24-19(8-14)31-27(37)22(39-24)11-23(34)35;/h7-10,22,29H,6,11-13H2,1-5H3,(H,30,36)(H,31,37)(H,34,35);1H/b29-25+;.

What are the key properties of 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide?

2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide has a molecular weight of 617.50 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-tert-butyl-6-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrobromide is sourced from PubChem (CID 67140207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).