(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol

C21H25FN2O3 — CID 51588955

IUPAC(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
SMILESO[C@H](CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25FN2O3/c22-17-3-5-18(6-4-17)24-10-8-23(9-11-24)15-19(25)16-2-7-20-21(14-16)27-13-1-12-26-20/h2-7,14,19,25H,1,8-13,15H2/t19-/m1/s1
InChIKeyYPBCLBFODYJLRM-LJQANCHMSA-N
MW372.44 g/mol
LogP2.84
Rot. Bonds4

About (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol

(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol (PubChem CID 51588955) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
PubChem CID51588955
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
SMILESO[C@H](CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H25FN2O3/c22-17-3-5-18(6-4-17)24-10-8-23(9-11-24)15-19(25)16-2-7-20-21(14-16)27-13-1-12-26-20/h2-7,14,19,25H,1,8-13,15H2/t19-/m1/s1
InChIKeyYPBCLBFODYJLRM-LJQANCHMSA-N
XLogP2.84
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 47069555
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 51872238
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 55832371
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 46981923
(4S)-1'-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92571797
1-(3-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 3668416
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 16677240
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 16673525
3-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 110883491
1-(4-fluorophenyl)-2-morpholin-4-ylethanol
CID 3678809
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
CID 60980183

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol?
The IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol (CID 51588955) is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol is O[C@H](CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol?
The InChIKey is YPBCLBFODYJLRM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25FN2O3/c22-17-3-5-18(6-4-17)24-10-8-23(9-11-24)15-19(25)16-2-7-20-21(14-16)27-13-1-12-26-20/h2-7,14,19,25H,1,8-13,15H2/t19-/m1/s1.
What are the key properties of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol?
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol has a molecular weight of 372.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 51588955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).