1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one

C49H44FN3O6 — CID 155282561

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one
SMILESO=C(CCN1Cc2ccc(-c3ccc(F)c(-c4cc(C5=CC6CN(CCC(=O)c7ccc8c(c7)OCCO8)CC6C=C5)ccn4)c3)cc2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C49H44FN3O6/c50-42-8-5-33(31-1-3-37-27-52(29-39(37)21-31)15-12-44(54)35-6-9-46-48(25-35)58-19-17-56-46)23-41(42)43-24-34(11-14-51-43)32-2-4-38-28-53(30-40(38)22-32)16-13-45(55)36-7-10-47-49(26-36)59-20-18-57-47/h1-11,14,21-26,38,40H,12-13,15-20,27-30H2
InChIKeyYTSXXCXZHJRAMO-UHFFFAOYSA-N
MW789.90 g/mol
LogP8.46
Rot. Bonds11

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one (PubChem CID 155282561) has the molecular formula C49H44FN3O6 and a molecular weight of 789.90 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one
PubChem CID155282561
Molecular FormulaC49H44FN3O6
Molecular Weight789.90 g/mol
Exact Mass789.32
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one
SMILESO=C(CCN1Cc2ccc(-c3ccc(F)c(-c4cc(C5=CC6CN(CCC(=O)c7ccc8c(c7)OCCO8)CC6C=C5)ccn4)c3)cc2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C49H44FN3O6/c50-42-8-5-33(31-1-3-37-27-52(29-39(37)21-31)15-12-44(54)35-6-9-46-48(25-35)58-19-17-56-46)23-41(42)43-24-34(11-14-51-43)32-2-4-38-28-53(30-40(38)22-32)16-13-45(55)36-7-10-47-49(26-36)59-20-18-57-47/h1-11,14,21-26,38,40H,12-13,15-20,27-30H2
InChIKeyYTSXXCXZHJRAMO-UHFFFAOYSA-N
XLogP8.46
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.90
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one (CID 155282561) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one is O=C(CCN1Cc2ccc(-c3ccc(F)c(-c4cc(C5=CC6CN(CCC(=O)c7ccc8c(c7)OCCO8)CC6C=C5)ccn4)c3)cc2C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one?
The InChIKey is YTSXXCXZHJRAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44FN3O6/c50-42-8-5-33(31-1-3-37-27-52(29-39(37)21-31)15-12-44(54)35-6-9-46-48(25-35)58-19-17-56-46)23-41(42)43-24-34(11-14-51-43)32-2-4-38-28-53(30-40(38)22-32)16-13-45(55)36-7-10-47-49(26-36)59-20-18-57-47/h1-11,14,21-26,38,40H,12-13,15-20,27-30H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one has a molecular weight of 789.90 g/mol, XLogP of 8.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[2-[5-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-1,3-dihydroisoindol-5-yl]-2-fluorophenyl]-4-pyridinyl]-1,3,3a,7a-tetrahydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 155282561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).