(1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol

C22H22FNO3 — CID 101155329

IUPAC(1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
SMILESO[C@H]1c2ccc(F)cc2C[C@@H]1N1CC=C(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C22H22FNO3/c23-16-4-5-17-15(12-16)13-19(21(17)25)24-8-6-14(7-9-24)18-2-1-3-20-22(18)27-11-10-26-20/h1-6,12,19,21,25H,7-11,13H2/t19-,21-/m0/s1
InChIKeyYNZCMLKESCNHNS-FPOVZHCZSA-N
MW367.42 g/mol
LogP3.34
Rot. Bonds2

About (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol

(1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol (PubChem CID 101155329) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
PubChem CID101155329
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name(1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
SMILESO[C@H]1c2ccc(F)cc2C[C@@H]1N1CC=C(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C22H22FNO3/c23-16-4-5-17-15(12-16)13-19(21(17)25)24-8-6-14(7-9-24)18-2-1-3-20-22(18)27-11-10-26-20/h1-6,12,19,21,25H,7-11,13H2/t19-,21-/m0/s1
InChIKeyYNZCMLKESCNHNS-FPOVZHCZSA-N
XLogP3.34
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol (CID 101155329) is (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol is O[C@H]1c2ccc(F)cc2C[C@@H]1N1CC=C(c2cccc3c2OCCO3)CC1.
What is the InChIKey of (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol?
The InChIKey is YNZCMLKESCNHNS-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H22FNO3/c23-16-4-5-17-15(12-16)13-19(21(17)25)24-8-6-14(7-9-24)18-2-1-3-20-22(18)27-11-10-26-20/h1-6,12,19,21,25H,7-11,13H2/t19-,21-/m0/s1.
What are the key properties of (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol?
(1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol has a molecular weight of 367.42 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 101155329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).