6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one

C26H28FN3O5 — CID 135190929

IUPAC6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one
SMILESCCC(=O)CN1Cc2c(F)cc(N3CC[C@@H](Oc4ccc(OCCC5CC5)nc4)C3=O)cc2C1=O
InChIInChI=1S/C26H28FN3O5/c1-2-18(31)14-29-15-21-20(25(29)32)11-17(12-22(21)27)30-9-7-23(26(30)33)35-19-5-6-24(28-13-19)34-10-8-16-3-4-16/h5-6,11-13,16,23H,2-4,7-10,14-15H2,1H3/t23-/m1/s1
InChIKeyISJQKWHPBJXYKI-HSZRJFAPSA-N
MW481.52 g/mol
LogP3.52
Rot. Bonds10

About 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one

6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one (PubChem CID 135190929) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one
PubChem CID135190929
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one
SMILESCCC(=O)CN1Cc2c(F)cc(N3CC[C@@H](Oc4ccc(OCCC5CC5)nc4)C3=O)cc2C1=O
InChIInChI=1S/C26H28FN3O5/c1-2-18(31)14-29-15-21-20(25(29)32)11-17(12-22(21)27)30-9-7-23(26(30)33)35-19-5-6-24(28-13-19)34-10-8-16-3-4-16/h5-6,11-13,16,23H,2-4,7-10,14-15H2,1H3/t23-/m1/s1
InChIKeyISJQKWHPBJXYKI-HSZRJFAPSA-N
XLogP3.52
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[7-fluoro-3-oxo-5-[(3R)-2-oxo-3-[(6-propoxy-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 135191088
2-[5-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide
CID 126482608
6-[(3R)-3-[(6-ethoxy-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one
CID 118418279
(3R)-3-[[6-(3-ethoxypropoxy)-3-pyridinyl]oxy]-1-(7-fluoro-3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
CID 90091864
(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-1-[7-fluoro-3-oxo-2-(2-oxopropyl)-1,2-dihydroinden-5-yl]pyrrolidin-2-one
CID 118427334
ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate
CID 126483218
2-[3-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
CID 118418329
N,N-dimethyl-2-[3-oxo-5-[2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 123393220
2-[5-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 118418381
2-[5-[3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-oxo-1,2-dihydroinden-1-yl]acetic acid
CID 123278796
2-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-7-fluoro-3-oxo-1,2-dihydroinden-1-yl]-N,N-dimethylacetamide
CID 123613875
2-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 123440471

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one (CID 135190929) is 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one is CCC(=O)CN1Cc2c(F)cc(N3CC[C@@H](Oc4ccc(OCCC5CC5)nc4)C3=O)cc2C1=O.
What is the InChIKey of 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one?
The InChIKey is ISJQKWHPBJXYKI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-2-18(31)14-29-15-21-20(25(29)32)11-17(12-22(21)27)30-9-7-23(26(30)33)35-19-5-6-24(28-13-19)34-10-8-16-3-4-16/h5-6,11-13,16,23H,2-4,7-10,14-15H2,1H3/t23-/m1/s1.
What are the key properties of 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one?
6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one has a molecular weight of 481.52 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one is sourced from PubChem (CID 135190929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).