1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone

C27H34FN3O3 — CID 58187611

IUPAC1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(C)c(C)c2F)CN1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C27H34FN3O3/c1-16-11-19-14-31(26(29)23(19)24(28)17(16)2)15-22(32)18-12-20(27(3,4)5)25(33-6)21(13-18)30-7-9-34-10-8-30/h11-13,29H,7-10,14-15H2,1-6H3/b29-26-
InChIKeyNUALGOYIADDIMA-WCTVFOPTSA-N
MW467.59 g/mol
LogP4.61
Rot. Bonds5

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone (PubChem CID 58187611) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone
PubChem CID58187611
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(C)c(C)c2F)CN1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C27H34FN3O3/c1-16-11-19-14-31(26(29)23(19)24(28)17(16)2)15-22(32)18-12-20(27(3,4)5)25(33-6)21(13-18)30-7-9-34-10-8-30/h11-13,29H,7-10,14-15H2,1-6H3/b29-26-
InChIKeyNUALGOYIADDIMA-WCTVFOPTSA-N
XLogP4.61
TPSA65.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone (CID 58187611) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(C)c(C)c2F)CN1CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone?
The InChIKey is NUALGOYIADDIMA-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-16-11-19-14-31(26(29)23(19)24(28)17(16)2)15-22(32)18-12-20(27(3,4)5)25(33-6)21(13-18)30-7-9-34-10-8-30/h11-13,29H,7-10,14-15H2,1-6H3/b29-26-.
What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone?
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone has a molecular weight of 467.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 58187611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).