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

C25H32FN3O4 — CID 91080069

IUPAC1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(N)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC
InChIInChI=1S/C25H32FN3O4/c1-7-32-19-11-15-12-29(24(28)20(15)21(26)23(19)33-8-2)13-18(30)14-9-16(25(3,4)5)22(31-6)17(27)10-14/h9-12H,7-8,13,27-28H2,1-6H3
InChIKeyBJZWOJLMQNPRSS-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.93
Rot. Bonds8

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

1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone (PubChem CID 91080069) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone
PubChem CID91080069
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc(N)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC
InChIInChI=1S/C25H32FN3O4/c1-7-32-19-11-15-12-29(24(28)20(15)21(26)23(19)33-8-2)13-18(30)14-9-16(25(3,4)5)22(31-6)17(27)10-14/h9-12H,7-8,13,27-28H2,1-6H3
InChIKeyBJZWOJLMQNPRSS-UHFFFAOYSA-N
XLogP4.93
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone?
The IUPAC name of 1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone (CID 91080069) is 1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone.
What is the SMILES notation for 1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone?
The canonical SMILES for 1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone is CCOc1cc2cn(CC(=O)c3cc(N)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC.
What is the InChIKey of 1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone?
The InChIKey is BJZWOJLMQNPRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-7-32-19-11-15-12-29(24(28)20(15)21(26)23(19)33-8-2)13-18(30)14-9-16(25(3,4)5)22(31-6)17(27)10-14/h9-12H,7-8,13,27-28H2,1-6H3.
What are the key properties of 1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone?
1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone has a molecular weight of 457.55 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-tert-butyl-4-methoxyphenyl)-2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)ethanone is sourced from PubChem (CID 91080069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).