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

C27H33BrFN3O6 — CID 69458927

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

3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide (PubChem CID 69458927) has the molecular formula C27H33BrFN3O6 and a molecular weight of 594.48 g/mol. Its IUPAC name is 3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
• PubChem CID: 69458927
• Molecular Formula: C27H33BrFN3O6
• Molecular Weight: 594.48 g/mol
• Exact Mass: 593.15
• IUPAC Name: 3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC(=O)O
• InChI: InChI=1S/C27H32FN3O6.BrH/c1-27(2,3)17-10-15(11-18-24(17)37-9-8-30(18)7-6-21(33)34)19(32)14-31-13-16-12-20(35-4)25(36-5)23(28)22(16)26(31)29;/h10-12,29H,6-9,13-14H2,1-5H3,(H,33,34);1H/b29-26-
• InChIKey: PEFSDWQTPKNFQA-DJUUNRNFSA-N
• XLogP: 4.42
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.48
LogP ≤ 5	4.42
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 3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide?

The IUPAC name of 3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide (CID 69458927) is 3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide.

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

The canonical SMILES for 3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC(=O)O.

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

The InChIKey is PEFSDWQTPKNFQA-DJUUNRNFSA-N. The full InChI is InChI=1S/C27H32FN3O6.BrH/c1-27(2,3)17-10-15(11-18-24(17)37-9-8-30(18)7-6-21(33)34)19(32)14-31-13-16-12-20(35-4)25(36-5)23(28)22(16)26(31)29;/h10-12,29H,6-9,13-14H2,1-5H3,(H,33,34);1H/b29-26-;.

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

3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide has a molecular weight of 594.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide is sourced from PubChem (CID 69458927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).