(1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol

C21H23FN2O3 — CID 10948660

IUPAC(1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
SMILESO[C@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C21H23FN2O3/c22-15-4-5-16-14(12-15)13-18(20(16)25)24-8-6-23(7-9-24)17-2-1-3-19-21(17)27-11-10-26-19/h1-5,12,18,20,25H,6-11,13H2/t18-,20+/m1/s1
InChIKeyHVYKQLWDJZYOQY-QUCCMNQESA-N
MW370.42 g/mol
LogP2.38
Rot. Bonds2

About (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol

(1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol (PubChem CID 10948660) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
PubChem CID10948660
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name(1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
SMILESO[C@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C21H23FN2O3/c22-15-4-5-16-14(12-15)13-18(20(16)25)24-8-6-23(7-9-24)17-2-1-3-19-21(17)27-11-10-26-19/h1-5,12,18,20,25H,6-11,13H2/t18-,20+/m1/s1
InChIKeyHVYKQLWDJZYOQY-QUCCMNQESA-N
XLogP2.38
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol (CID 10948660) is (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol is O[C@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol?
The InChIKey is HVYKQLWDJZYOQY-QUCCMNQESA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-15-4-5-16-14(12-15)13-18(20(16)25)24-8-6-23(7-9-24)17-2-1-3-19-21(17)27-11-10-26-19/h1-5,12,18,20,25H,6-11,13H2/t18-,20+/m1/s1.
What are the key properties of (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol?
(1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol has a molecular weight of 370.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 10948660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).