2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone

C25H32FN3O4 — CID 90806850

IUPAC2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone
SMILESCOc1cc2cn(CC(=O)c3cc(N(C)C)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OC
InChIInChI=1S/C25H32FN3O4/c1-25(2,3)16-9-14(10-17(28(4)5)22(16)32-7)18(30)13-29-12-15-11-19(31-6)23(33-8)21(26)20(15)24(29)27/h9-12H,13,27H2,1-8H3
InChIKeyZSZATEBSMSODEZ-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.63
Rot. Bonds7

About 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone

2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone (PubChem CID 90806850) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone
PubChem CID90806850
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone
SMILESCOc1cc2cn(CC(=O)c3cc(N(C)C)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OC
InChIInChI=1S/C25H32FN3O4/c1-25(2,3)16-9-14(10-17(28(4)5)22(16)32-7)18(30)13-29-12-15-11-19(31-6)23(33-8)21(26)20(15)24(29)27/h9-12H,13,27H2,1-8H3
InChIKeyZSZATEBSMSODEZ-UHFFFAOYSA-N
XLogP4.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone?
The IUPAC name of 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone (CID 90806850) is 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone?
The canonical SMILES for 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone is COc1cc2cn(CC(=O)c3cc(N(C)C)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OC.
What is the InChIKey of 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone?
The InChIKey is ZSZATEBSMSODEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-25(2,3)16-9-14(10-17(28(4)5)22(16)32-7)18(30)13-29-12-15-11-19(31-6)23(33-8)21(26)20(15)24(29)27/h9-12H,13,27H2,1-8H3.
What are the key properties of 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone?
2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone has a molecular weight of 457.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-7-fluoro-5,6-dimethoxyisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 90806850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).