2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide

C24H27BrFN3O4 — CID 67138494

IUPAC2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C24H26FN3O4.BrH/c1-24(2,3)16-10-14(6-7-18(16)32-9-8-26)17(29)13-28-12-15-11-19(30-4)22(31-5)21(25)20(15)23(28)27;/h6-7,10-11,27H,9,12-13H2,1-5H3;1H/b27-23-;
InChIKeyCHUBKHDJVNJTMX-FRWNMSGJSA-N
MW520.40 g/mol
LogP4.64
Rot. Bonds7

About 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide

2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide (PubChem CID 67138494) has the molecular formula C24H27BrFN3O4 and a molecular weight of 520.40 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
PubChem CID67138494
Molecular FormulaC24H27BrFN3O4
Molecular Weight520.40 g/mol
Exact Mass519.12
IUPAC Name2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C24H26FN3O4.BrH/c1-24(2,3)16-10-14(6-7-18(16)32-9-8-26)17(29)13-28-12-15-11-19(30-4)22(31-5)21(25)20(15)23(28)27;/h6-7,10-11,27H,9,12-13H2,1-5H3;1H/b27-23-;
InChIKeyCHUBKHDJVNJTMX-FRWNMSGJSA-N
XLogP4.64
TPSA95.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
CID 67137347
4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide
CID 67137763
2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid
CID 67139980
1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
CID 67139117
1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
CID 87284801
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate
CID 25102154
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide
CID 67137972
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride
CID 87283738
1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
CID 67137694
2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid
CID 87284420
2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile
CID 67136924
3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
CID 69458927

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide?
The IUPAC name of 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide (CID 67138494) is 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide.
What is the SMILES notation for 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide?
The canonical SMILES for 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide is Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide?
The InChIKey is CHUBKHDJVNJTMX-FRWNMSGJSA-N. The full InChI is InChI=1S/C24H26FN3O4.BrH/c1-24(2,3)16-10-14(6-7-18(16)32-9-8-26)17(29)13-28-12-15-11-19(30-4)22(31-5)21(25)20(15)23(28)27;/h6-7,10-11,27H,9,12-13H2,1-5H3;1H/b27-23-;.
What are the key properties of 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide?
2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide has a molecular weight of 520.40 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide is sourced from PubChem (CID 67138494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).