[1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone

C23H29FN2O3 — CID 54510248

IUPAC[1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C23H29FN2O3/c24-18-8-6-16(7-9-18)21(27)17-10-14-25(15-11-17)12-3-13-26-22(28)19-4-1-2-5-20(19)23(26)29/h6-9,17,28-29H,1-5,10-15H2
InChIKeyYIOYWWUIRKRNFT-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.90
Rot. Bonds6

About [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone

[1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 54510248) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
PubChem CID54510248
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name[1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C23H29FN2O3/c24-18-8-6-16(7-9-18)21(27)17-10-14-25(15-11-17)12-3-13-26-22(28)19-4-1-2-5-20(19)23(26)29/h6-9,17,28-29H,1-5,10-15H2
InChIKeyYIOYWWUIRKRNFT-UHFFFAOYSA-N
XLogP3.90
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone (CID 54510248) is [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1CCN(CCCn2c(O)c3c(c2O)CCCC3)CC1.
What is the InChIKey of [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is YIOYWWUIRKRNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c24-18-8-6-16(7-9-18)21(27)17-10-14-25(15-11-17)12-3-13-26-22(28)19-4-1-2-5-20(19)23(26)29/h6-9,17,28-29H,1-5,10-15H2.
What are the key properties of [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
[1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 400.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 54510248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).