(3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone

C23H24FN3O4 — CID 166627310

IUPAC(3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESO=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCCC3)c12)N1CC(F)C1
InChIInChI=1S/C23H24FN3O4/c24-14-11-27(12-14)23(30)21-20-16(13-26-8-2-1-3-9-26)18(29)6-7-19(20)31-22(21)17-5-4-15(28)10-25-17/h4-7,10,14,28-29H,1-3,8-9,11-13H2
InChIKeyWUITZJPUOATDLE-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.69
Rot. Bonds4

About (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone

(3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone (PubChem CID 166627310) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
PubChem CID166627310
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name(3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESO=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCCC3)c12)N1CC(F)C1
InChIInChI=1S/C23H24FN3O4/c24-14-11-27(12-14)23(30)21-20-16(13-26-8-2-1-3-9-26)18(29)6-7-19(20)31-22(21)17-5-4-15(28)10-25-17/h4-7,10,14,28-29H,1-3,8-9,11-13H2
InChIKeyWUITZJPUOATDLE-UHFFFAOYSA-N
XLogP3.69
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone
CID 166626960
1-[5-Hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone
CID 166627991
1-[5-Hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone
CID 166628545
Azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166629076
1-[4-(Azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-4-methyl-2-pyridinyl)-1-benzofuran-3-yl]ethanone
CID 166631230
Azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166633346
5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 166633462
5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
CID 166633816
2-(7,7-Dimethyl-8,9-dihydrofuro[3,2-f]chromen-2-yl)pyridine
CID 44569049
N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163379946
Tert-butyl 3,3-difluoro-4-[[2-methyl-5-[(3-methyl-2-pyridinyl)methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
CID 163379982
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163379985

Frequently Asked Questions

What is the IUPAC name of (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone (CID 166627310) is (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone is O=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCCC3)c12)N1CC(F)C1.
What is the InChIKey of (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
The InChIKey is WUITZJPUOATDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c24-14-11-27(12-14)23(30)21-20-16(13-26-8-2-1-3-9-26)18(29)6-7-19(20)31-22(21)17-5-4-15(28)10-25-17/h4-7,10,14,28-29H,1-3,8-9,11-13H2.
What are the key properties of (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone?
(3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone has a molecular weight of 425.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 166627310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).