1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide

C26H29BrFN3O5 — CID 67137694

About 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide

1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide (PubChem CID 67137694) has the molecular formula C26H29BrFN3O5 and a molecular weight of 562.44 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
• PubChem CID: 67137694
• Molecular Formula: C26H29BrFN3O5
• Molecular Weight: 562.44 g/mol
• Exact Mass: 561.13
• IUPAC Name: 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(-c2cnco2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C26H28FN3O5.BrH/c1-26(2,3)17-8-14(7-16(23(17)33-5)20-10-29-13-35-20)18(31)12-30-11-15-9-19(32-4)24(34-6)22(27)21(15)25(30)28;/h7-10,13,28H,11-12H2,1-6H3;1H/b28-25-
• InChIKey: MQZMJXHYEYKYKB-WLNXZIBISA-N
• XLogP: 5.41
• TPSA: 97.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?

The IUPAC name of 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide (CID 67137694) is 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide.

What is the SMILES notation for 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?

The canonical SMILES for 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide is Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(-c2cnco2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?

The InChIKey is MQZMJXHYEYKYKB-WLNXZIBISA-N. The full InChI is InChI=1S/C26H28FN3O5.BrH/c1-26(2,3)17-8-14(7-16(23(17)33-5)20-10-29-13-35-20)18(31)12-30-11-15-9-19(32-4)24(34-6)22(27)21(15)25(30)28;/h7-10,13,28H,11-12H2,1-6H3;1H/b28-25-;.

What are the key properties of 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?

1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide has a molecular weight of 562.44 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 67137694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).