2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid

C28H34FN3O6 — CID 67137991

About 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid

2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 67137991) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
• PubChem CID: 67137991
• Molecular Formula: C28H34FN3O6
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC(=O)O
• InChI: InChI=1S/C28H34FN3O6/c1-6-36-21-12-17-13-32(27(30)23(17)24(29)26(21)37-7-2)14-20(33)16-10-18(28(3,4)5)25-19(11-16)31(8-9-38-25)15-22(34)35/h10-12,30H,6-9,13-15H2,1-5H3,(H,34,35)/b30-27-
• InChIKey: OAXREAFIAFDOAQ-IKPAITLHSA-N
• XLogP: 4.23
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
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-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?

The IUPAC name of 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (CID 67137991) is 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.

What is the SMILES notation for 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?

The canonical SMILES for 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC(=O)O.

What is the InChIKey of 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?

The InChIKey is OAXREAFIAFDOAQ-IKPAITLHSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-6-36-21-12-17-13-32(27(30)23(17)24(29)26(21)37-7-2)14-20(33)16-10-18(28(3,4)5)25-19(11-16)31(8-9-38-25)15-22(34)35/h10-12,30H,6-9,13-15H2,1-5H3,(H,34,35)/b30-27-.

What are the key properties of 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?

2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 527.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 67137991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).