2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone

C30H40FN3O5 — CID 143227171

IUPAC2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)CC)c1
InChIInChI=1S/C30H40FN3O5/c1-7-30(4,5)21-14-19(15-22(27(21)36-6)33-10-12-37-13-11-33)23(35)18-34-17-20-16-24(38-8-2)28(39-9-3)26(31)25(20)29(34)32/h14-16,32H,7-13,17-18H2,1-6H3/b32-29-
InChIKeyPLNGEDIVLUMYQF-OVXWJCGASA-N
MW541.66 g/mol
LogP5.18
Rot. Bonds11

About 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone

2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone (PubChem CID 143227171) has the molecular formula C30H40FN3O5 and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone.

Molecular Properties

Compound Name2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone
PubChem CID143227171
Molecular FormulaC30H40FN3O5
Molecular Weight541.66 g/mol
Exact Mass541.30
IUPAC Name2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)CC)c1
InChIInChI=1S/C30H40FN3O5/c1-7-30(4,5)21-14-19(15-22(27(21)36-6)33-10-12-37-13-11-33)23(35)18-34-17-20-16-24(38-8-2)28(39-9-3)26(31)25(20)29(34)32/h14-16,32H,7-13,17-18H2,1-6H3/b32-29-
InChIKeyPLNGEDIVLUMYQF-OVXWJCGASA-N
XLogP5.18
TPSA84.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone?
The IUPAC name of 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone (CID 143227171) is 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone.
What is the SMILES notation for 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone?
The canonical SMILES for 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)CC)c1.
What is the InChIKey of 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone?
The InChIKey is PLNGEDIVLUMYQF-OVXWJCGASA-N. The full InChI is InChI=1S/C30H40FN3O5/c1-7-30(4,5)21-14-19(15-22(27(21)36-6)33-10-12-37-13-11-33)23(35)18-34-17-20-16-24(38-8-2)28(39-9-3)26(31)25(20)29(34)32/h14-16,32H,7-13,17-18H2,1-6H3/b32-29-.
What are the key properties of 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone?
2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone has a molecular weight of 541.66 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-morpholin-4-ylphenyl]ethanone is sourced from PubChem (CID 143227171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).