1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C23H27FN4O3 — CID 23362256

IUPAC1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCN(n2ncc3ccc(F)cc32)CC1
InChIInChI=1S/C23H27FN4O3/c1-17(29)18-5-7-22(23(14-18)30-2)31-13-3-8-26-9-11-27(12-10-26)28-21-15-20(24)6-4-19(21)16-25-28/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyORKLAJAFBLHALM-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.11
Rot. Bonds8

About 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 23362256) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID23362256
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCN(n2ncc3ccc(F)cc32)CC1
InChIInChI=1S/C23H27FN4O3/c1-17(29)18-5-7-22(23(14-18)30-2)31-13-3-8-26-9-11-27(12-10-26)28-21-15-20(24)6-4-19(21)16-25-28/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyORKLAJAFBLHALM-UHFFFAOYSA-N
XLogP3.11
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 18973226
1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10320252
1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 123826956
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
1-[4-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 154211827
(E)-but-2-enedioic acid;1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 67167479
1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 14407126
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride
CID 19772078
bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
CID 173253138
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
CID 70083400

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 23362256) is 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCN(n2ncc3ccc(F)cc32)CC1.
What is the InChIKey of 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is ORKLAJAFBLHALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-17(29)18-5-7-22(23(14-18)30-2)31-13-3-8-26-9-11-27(12-10-26)28-21-15-20(24)6-4-19(21)16-25-28/h4-7,14-16H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 426.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 23362256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).