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

C27H34FN3O2 — CID 58074769

IUPAC1-(3-tert-butyl-4-methyl-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(C)c(C(C)(C)C)c1
InChIInChI=1S/C27H34FN3O2/c1-16-11-20-14-31(26(29)24(20)25(28)17(16)2)15-23(32)19-12-21(27(4,5)6)18(3)22(13-19)30-7-9-33-10-8-30/h11-13,29H,7-10,14-15H2,1-6H3/b29-26-
InChIKeySEOJDKNSPSYSFO-WCTVFOPTSA-N
MW451.59 g/mol
LogP4.91
Rot. Bonds4

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

1-(3-tert-butyl-4-methyl-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone (PubChem CID 58074769) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methyl-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-methyl-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone
PubChem CID58074769
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name1-(3-tert-butyl-4-methyl-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(C)c(C(C)(C)C)c1
InChIInChI=1S/C27H34FN3O2/c1-16-11-20-14-31(26(29)24(20)25(28)17(16)2)15-23(32)19-12-21(27(4,5)6)18(3)22(13-19)30-7-9-33-10-8-30/h11-13,29H,7-10,14-15H2,1-6H3/b29-26-
InChIKeySEOJDKNSPSYSFO-WCTVFOPTSA-N
XLogP4.91
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-Ethoxyethenyl)-3-(2-ethoxy-1-fluoroprop-1-enyl)-1-methyl-2-methyliminopyrrolidin-1-ium-1-yl]-1-(3-ethyl-4-methyl-5-morpholin-4-ylphenyl)ethanone
CID 91558430
N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide
CID 155449760
3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
CID 155450425
2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide
CID 155451078
N-methanimidoyl-N-methyl-5-[3-[5-[2-[(2R)-2-methylmorpholin-4-yl]propan-2-yl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide
CID 155749456
(2S)-2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide
CID 155749496
2-[3,3-difluoro-1-[3-[5-[(3-methoxypiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 164869350
3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
CID 165408499
N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
CID 168257291
1-[3-[5-[[(2R)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide
CID 168257295
1-[3-[5-[[(2S)-2-ethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N,3-dimethylcyclobutane-1-carboximidamide
CID 169246842
2-[2-[3-tert-butyl-5-(3,4-dimethoxypiperidin-1-yl)phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 141616864

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methyl-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-methyl-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone (CID 58074769) is 1-(3-tert-butyl-4-methyl-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-methyl-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-methyl-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(C)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-methyl-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone?
The InChIKey is SEOJDKNSPSYSFO-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-16-11-20-14-31(26(29)24(20)25(28)17(16)2)15-23(32)19-12-21(27(4,5)6)18(3)22(13-19)30-7-9-33-10-8-30/h11-13,29H,7-10,14-15H2,1-6H3/b29-26-.
What are the key properties of 1-(3-tert-butyl-4-methyl-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone?
1-(3-tert-butyl-4-methyl-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone has a molecular weight of 451.59 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methyl-5-morpholin-4-ylphenyl)-2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 58074769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).