[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone

C28H28FN3O4 — CID 177371398

IUPAC[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
SMILESCN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
InChIInChI=1S/C28H28FN3O4/c1-30(2)10-11-36-22-8-6-19-14-31(16-21(19)12-22)28(35)23-13-18(7-9-26(23)33)27(34)32-15-20-4-3-5-25(29)24(20)17-32/h3-9,12-13,33H,10-11,14-17H2,1-2H3
InChIKeyNZYDVNGWXUXBMU-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.78
Rot. Bonds6

About [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone

[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 177371398) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
PubChem CID177371398
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
SMILESCN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
InChIInChI=1S/C28H28FN3O4/c1-30(2)10-11-36-22-8-6-19-14-31(16-21(19)12-22)28(35)23-13-18(7-9-26(23)33)27(34)32-15-20-4-3-5-25(29)24(20)17-32/h3-9,12-13,33H,10-11,14-17H2,1-2H3
InChIKeyNZYDVNGWXUXBMU-UHFFFAOYSA-N
XLogP3.78
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(3-Amino-propoxy)-1,3-dihydro-isoindol-2-yl]-(2,4-dihydroxy-5-isopropyl-phenyl)-methanone
CID 11955509
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955596
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955597
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955598
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(2,2-dimethylpropylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955769
[5-[2-(Cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 11955813
(2S)-2-amino-N-[[5-(1,3-dihydroisoindole-2-carbonyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155516535
6-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)pyrrolidin-3-yl]oxy-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
CID 164625366
4-(3-fluoro-5-hydroxyphenyl)-6-[(3R)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-2,3-dihydroisoindol-1-one
CID 164626051
(2,4-Dihydroxy-5-isopropylphenyl)[4-(2-dimethylaminoethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955513
(2,4-Dihydroxy-5-isopropyl-phenyl)-[4-(3-morpholin-4-yl-propoxy)-1,3-dihydro-isoindol-2-yl]methanone
CID 11955551
[5-(2-Aminoethoxy)-1,3-dihydro-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]methanone
CID 11955717

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone (CID 177371398) is [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone is CN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2.
What is the InChIKey of [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is NZYDVNGWXUXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-30(2)10-11-36-22-8-6-19-14-31(16-21(19)12-22)28(35)23-13-18(7-9-26(23)33)27(34)32-15-20-4-3-5-25(29)24(20)17-32/h3-9,12-13,33H,10-11,14-17H2,1-2H3.
What are the key properties of [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
[3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 489.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 177371398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).