2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone

C28H38FN3O4 — CID 91415977

IUPAC2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(NC(C)C)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC
InChIInChI=1S/C28H38FN3O4/c1-9-35-22-13-18-14-32(27(30)23(18)24(29)26(22)36-10-2)15-21(33)17-11-19(28(5,6)7)25(34-8)20(12-17)31-16(3)4/h11-14,16,31H,9-10,15,30H2,1-8H3
InChIKeyXQSKJOLEUVSKBP-UHFFFAOYSA-N
MW499.63 g/mol
LogP6.17
Rot. Bonds10

About 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone

2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone (PubChem CID 91415977) has the molecular formula C28H38FN3O4 and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone
PubChem CID91415977
Molecular FormulaC28H38FN3O4
Molecular Weight499.63 g/mol
Exact Mass499.28
IUPAC Name2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(NC(C)C)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC
InChIInChI=1S/C28H38FN3O4/c1-9-35-22-13-18-14-32(27(30)23(18)24(29)26(22)36-10-2)15-21(33)17-11-19(28(5,6)7)25(34-8)20(12-17)31-16(3)4/h11-14,16,31H,9-10,15,30H2,1-8H3
InChIKeyXQSKJOLEUVSKBP-UHFFFAOYSA-N
XLogP6.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[5-[2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)acetyl]-3-tert-butyl-2-methoxyphenyl]piperazin-1-yl]acetic acid
CID 90760653
2-(1-amino-5-ethoxy-7-fluoro-6-methoxyisoindol-2-yl)-1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]ethanone
CID 91156226
1-[2-amino-5-bromo-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone
CID 123159306
2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 25100655
7-amino-6-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-3-ethoxy-N-methylpyrrolo[3,4-b]pyridine-2-carboxamide
CID 91469781
1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
CID 67137292
2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone
CID 58136889
1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67138832
4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide
CID 67137341
1-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 11249717
1-[3-tert-butyl-5-[2-hydroxyethyl(2-methoxyethyl)amino]-4-methoxyphenyl]-2-(3-chloroimino-5,6-diethoxy-4-fluoro-1H-isoindol-2-yl)ethanone
CID 71177909
1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67136515

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone?
The IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone (CID 91415977) is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone.
What is the SMILES notation for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone?
The canonical SMILES for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone is CCOc1cc2cn(CC(=O)c3cc(NC(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-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone?
The InChIKey is XQSKJOLEUVSKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O4/c1-9-35-22-13-18-14-32(27(30)23(18)24(29)26(22)36-10-2)15-21(33)17-11-19(28(5,6)7)25(34-8)20(12-17)31-16(3)4/h11-14,16,31H,9-10,15,30H2,1-8H3.
What are the key properties of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone?
2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone has a molecular weight of 499.63 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 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-4-methoxy-5-(propan-2-ylamino)phenyl]ethanone is sourced from PubChem (CID 91415977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).