1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol

C21H29FN4O2 — CID 154833664

IUPAC1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C21H29FN4O2/c22-17-7-9-19(10-8-17)28-15-18(27)14-25-11-4-5-16(13-25)21-24-23-20-6-2-1-3-12-26(20)21/h7-10,16,18,27H,1-6,11-15H2
InChIKeyIZJAJWGPJZEVHC-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.76
Rot. Bonds6

About 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol

1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol (PubChem CID 154833664) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol
PubChem CID154833664
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C21H29FN4O2/c22-17-7-9-19(10-8-17)28-15-18(27)14-25-11-4-5-16(13-25)21-24-23-20-6-2-1-3-12-26(20)21/h7-10,16,18,27H,1-6,11-15H2
InChIKeyIZJAJWGPJZEVHC-UHFFFAOYSA-N
XLogP2.76
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
(2R)-1-(4-fluorophenoxy)-3-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 100841295
(2S)-1-(4-fluorophenoxy)-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 95333116
1-(4-fluorophenoxy)-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 110929763
(2R)-1-(4-cyclohexylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7109324
1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 111148127
2-(4-methoxyphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55555709
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 16583420
1-(4-chlorophenoxy)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-ol
CID 119039036
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
N-[[1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-yl]methyl]acetamide
CID 110908283

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol (CID 154833664) is 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol is OC(COc1ccc(F)cc1)CN1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is IZJAJWGPJZEVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c22-17-7-9-19(10-8-17)28-15-18(27)14-25-11-4-5-16(13-25)21-24-23-20-6-2-1-3-12-26(20)21/h7-10,16,18,27H,1-6,11-15H2.
What are the key properties of 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol?
1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 388.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 154833664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).