1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide

C31H43BrFN3O6 — CID 69460662

About 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide

1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (PubChem CID 69460662) has the molecular formula C31H43BrFN3O6 and a molecular weight of 652.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
• PubChem CID: 69460662
• Molecular Formula: C31H43BrFN3O6
• Molecular Weight: 652.60 g/mol
• Exact Mass: 651.23
• IUPAC Name: 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2C[C@H](OC)[C@@H](OC)C2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H42FN3O6.BrH/c1-9-40-23-13-19-14-35(30(33)26(19)27(32)29(23)41-10-2)15-22(36)18-11-20(31(3,4)5)28(39-8)21(12-18)34-16-24(37-6)25(17-34)38-7;/h11-13,24-25,33H,9-10,14-17H2,1-8H3;1H/b33-30-;/t24-,25-;/m0./s1
• InChIKey: RRJCFSIYTIENBE-VJOHUEOPSA-N
• XLogP: 5.38
• TPSA: 93.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?

The IUPAC name of 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (CID 69460662) is 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.

What is the SMILES notation for 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?

The canonical SMILES for 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2C[C@H](OC)[C@@H](OC)C2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?

The InChIKey is RRJCFSIYTIENBE-VJOHUEOPSA-N. The full InChI is InChI=1S/C31H42FN3O6.BrH/c1-9-40-23-13-19-14-35(30(33)26(19)27(32)29(23)41-10-2)15-22(36)18-11-20(31(3,4)5)28(39-8)21(12-18)34-16-24(37-6)25(17-34)38-7;/h11-13,24-25,33H,9-10,14-17H2,1-8H3;1H/b33-30-;/t24-,25-;/m0./s1.

What are the key properties of 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?

1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide has a molecular weight of 652.60 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 69460662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).