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

C27H36FN3O4 — CID 91056143

IUPAC2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(N(C)C)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC
InChIInChI=1S/C27H36FN3O4/c1-9-34-21-13-17-14-31(26(29)22(17)23(28)25(21)35-10-2)15-20(32)16-11-18(27(3,4)5)24(33-8)19(12-16)30(6)7/h11-14H,9-10,15,29H2,1-8H3
InChIKeyJZUUCSAKGJDSCL-UHFFFAOYSA-N
MW485.60 g/mol
LogP5.41
Rot. Bonds9

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

2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone (PubChem CID 91056143) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone
PubChem CID91056143
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(N(C)C)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC
InChIInChI=1S/C27H36FN3O4/c1-9-34-21-13-17-14-31(26(29)22(17)23(28)25(21)35-10-2)15-20(32)16-11-18(27(3,4)5)24(33-8)19(12-16)30(6)7/h11-14H,9-10,15,29H2,1-8H3
InChIKeyJZUUCSAKGJDSCL-UHFFFAOYSA-N
XLogP5.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone?
The IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone (CID 91056143) is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone?
The canonical SMILES for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone is CCOc1cc2cn(CC(=O)c3cc(N(C)C)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC.
What is the InChIKey of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone?
The InChIKey is JZUUCSAKGJDSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-9-34-21-13-17-14-31(26(29)22(17)23(28)25(21)35-10-2)15-20(32)16-11-18(27(3,4)5)24(33-8)19(12-16)30(6)7/h11-14H,9-10,15,29H2,1-8H3.
What are the key properties of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone?
2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone has a molecular weight of 485.60 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 91056143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).