1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

C26H34FN3O4 — CID 69173712

IUPAC1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(CCCC)c(OC)c(NC)c1
InChIInChI=1S/C26H34FN3O4/c1-6-9-10-16-11-17(12-19(29-4)24(16)32-5)20(31)15-30-14-18-13-21(33-7-2)25(34-8-3)23(27)22(18)26(30)28/h11-13,28-29H,6-10,14-15H2,1-5H3/b28-26-
InChIKeyKRYAMFYVDQWGEC-SGEDCAFJSA-N
MW471.57 g/mol
LogP5.04
Rot. Bonds12

About 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 69173712) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
PubChem CID69173712
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(CCCC)c(OC)c(NC)c1
InChIInChI=1S/C26H34FN3O4/c1-6-9-10-16-11-17(12-19(29-4)24(16)32-5)20(31)15-30-14-18-13-21(33-7-2)25(34-8-3)23(27)22(18)26(30)28/h11-13,28-29H,6-10,14-15H2,1-5H3/b28-26-
InChIKeyKRYAMFYVDQWGEC-SGEDCAFJSA-N
XLogP5.04
TPSA83.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
CID 67137292
1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67138097
4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide
CID 67137341
N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
CID 58137416
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
1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67139923
1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride
CID 25100188
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide
CID 67138797
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;ethane
CID 143227209
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-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
CID 69460662
3-[7-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3-benzoxazol-2-yl]propanoic acid
CID 67139281

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 69173712) is 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(CCCC)c(OC)c(NC)c1.
What is the InChIKey of 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is KRYAMFYVDQWGEC-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-6-9-10-16-11-17(12-19(29-4)24(16)32-5)20(31)15-30-14-18-13-21(33-7-2)25(34-8-3)23(27)22(18)26(30)28/h11-13,28-29H,6-10,14-15H2,1-5H3/b28-26-.
What are the key properties of 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 471.57 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 69173712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).