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

C29H30FN3O4 — CID 170966648

IUPAC[3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
SMILESCN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
InChIInChI=1S/C29H30FN3O4/c1-31(2)11-4-12-37-23-9-7-20-15-32(17-22(20)13-23)29(36)24-14-19(8-10-27(24)34)28(35)33-16-21-5-3-6-26(30)25(21)18-33/h3,5-10,13-14,34H,4,11-12,15-18H2,1-2H3
InChIKeyFQQFZYBBJPQLHT-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.17
Rot. Bonds7

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

[3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 170966648) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is [3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
PubChem CID170966648
Molecular FormulaC29H30FN3O4
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name[3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
SMILESCN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
InChIInChI=1S/C29H30FN3O4/c1-31(2)11-4-12-37-23-9-7-20-15-32(17-22(20)13-23)29(36)24-14-19(8-10-27(24)34)28(35)33-16-21-5-3-6-26(30)25(21)18-33/h3,5-10,13-14,34H,4,11-12,15-18H2,1-2H3
InChIKeyFQQFZYBBJPQLHT-UHFFFAOYSA-N
XLogP4.17
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(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
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
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentyloxyisoindole-1,3-dione
CID 19363420
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentyloxy-2,3-dihydroisoindol-1-one
CID 19363480
5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid
CID 53390433

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone (CID 170966648) is [3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone is CN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2.
What is the InChIKey of [3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is FQQFZYBBJPQLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c1-31(2)11-4-12-37-23-9-7-20-15-32(17-22(20)13-23)29(36)24-14-19(8-10-27(24)34)28(35)33-16-21-5-3-6-26(30)25(21)18-33/h3,5-10,13-14,34H,4,11-12,15-18H2,1-2H3.
What are the key properties of [3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone?
[3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 503.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-4-hydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 170966648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).