(1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol

C22H24ClFN2O3 — CID 54104145

IUPAC(1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol
SMILESO[C@@H]1c2cc(F)ccc2C[C@@H]1NC1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C22H24ClFN2O3/c23-14-10-19(22-20(11-14)28-7-8-29-22)26-5-3-16(4-6-26)25-18-9-13-1-2-15(24)12-17(13)21(18)27/h1-2,10-12,16,18,21,25,27H,3-9H2/t18-,21+/m0/s1
InChIKeyNCOAQYNQPQUPGB-GHTZIAJQSA-N
MW418.90 g/mol
LogP3.47
Rot. Bonds3

About (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol

(1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol (PubChem CID 54104145) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol
PubChem CID54104145
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name(1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol
SMILESO[C@@H]1c2cc(F)ccc2C[C@@H]1NC1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C22H24ClFN2O3/c23-14-10-19(22-20(11-14)28-7-8-29-22)26-5-3-16(4-6-26)25-18-9-13-1-2-15(24)12-17(13)21(18)27/h1-2,10-12,16,18,21,25,27H,3-9H2/t18-,21+/m0/s1
InChIKeyNCOAQYNQPQUPGB-GHTZIAJQSA-N
XLogP3.47
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol (CID 54104145) is (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol is O[C@@H]1c2cc(F)ccc2C[C@@H]1NC1CCN(c2cc(Cl)cc3c2OCCO3)CC1.
What is the InChIKey of (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol?
The InChIKey is NCOAQYNQPQUPGB-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c23-14-10-19(22-20(11-14)28-7-8-29-22)26-5-3-16(4-6-26)25-18-9-13-1-2-15(24)12-17(13)21(18)27/h1-2,10-12,16,18,21,25,27H,3-9H2/t18-,21+/m0/s1.
What are the key properties of (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol?
(1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol has a molecular weight of 418.90 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[1-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-6-fluoro-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 54104145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).