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

C26H35BrFN3O4 — CID 67139117

IUPAC1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N(C)C)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C26H34FN3O4.BrH/c1-9-34-23-17(26(2,3)4)10-15(11-18(23)29(5)6)19(31)14-30-13-16-12-20(32-7)24(33-8)22(27)21(16)25(30)28;/h10-12,28H,9,13-14H2,1-8H3;1H/b28-25-;
InChIKeyRAOXLVOBVGXKMO-WLNXZIBISA-N
MW552.49 g/mol
LogP5.21
Rot. Bonds8

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

1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide (PubChem CID 67139117) has the molecular formula C26H35BrFN3O4 and a molecular weight of 552.49 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
PubChem CID67139117
Molecular FormulaC26H35BrFN3O4
Molecular Weight552.49 g/mol
Exact Mass551.18
IUPAC Name1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N(C)C)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C26H34FN3O4.BrH/c1-9-34-23-17(26(2,3)4)10-15(11-18(23)29(5)6)19(31)14-30-13-16-12-20(32-7)24(33-8)22(27)21(16)25(30)28;/h10-12,28H,9,13-14H2,1-8H3;1H/b28-25-;
InChIKeyRAOXLVOBVGXKMO-WLNXZIBISA-N
XLogP5.21
TPSA75.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?
The IUPAC name of 1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide (CID 67139117) is 1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?
The canonical SMILES for 1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-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(N(C)C)c(OCC)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?
The InChIKey is RAOXLVOBVGXKMO-WLNXZIBISA-N. The full InChI is InChI=1S/C26H34FN3O4.BrH/c1-9-34-23-17(26(2,3)4)10-15(11-18(23)29(5)6)19(31)14-30-13-16-12-20(32-7)24(33-8)22(27)21(16)25(30)28;/h10-12,28H,9,13-14H2,1-8H3;1H/b28-25-;.
What are the key properties of 1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?
1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide has a molecular weight of 552.49 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 67139117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).