1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone

C16H15BFNO3 — CID 158992983

IUPAC1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
SMILESCc1cc(F)c(C(=O)Cc2ccc3c(c2)B(O)OCC3)cn1
InChIInChI=1S/C16H15BFNO3/c1-10-6-15(18)13(9-19-10)16(20)8-11-2-3-12-4-5-22-17(21)14(12)7-11/h2-3,6-7,9,21H,4-5,8H2,1H3
InChIKeyVOOQBRJGEAYWQD-UHFFFAOYSA-N
MW299.11 g/mol
LogP1.21
Rot. Bonds3

About 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone

1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone (PubChem CID 158992983) has the molecular formula C16H15BFNO3 and a molecular weight of 299.11 g/mol. Its IUPAC name is 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
PubChem CID158992983
Molecular FormulaC16H15BFNO3
Molecular Weight299.11 g/mol
Exact Mass299.11
IUPAC Name1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
SMILESCc1cc(F)c(C(=O)Cc2ccc3c(c2)B(O)OCC3)cn1
InChIInChI=1S/C16H15BFNO3/c1-10-6-15(18)13(9-19-10)16(20)8-11-2-3-12-4-5-22-17(21)14(12)7-11/h2-3,6-7,9,21H,4-5,8H2,1H3
InChIKeyVOOQBRJGEAYWQD-UHFFFAOYSA-N
XLogP1.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
The IUPAC name of 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone (CID 158992983) is 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone.
What is the SMILES notation for 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
The canonical SMILES for 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone is Cc1cc(F)c(C(=O)Cc2ccc3c(c2)B(O)OCC3)cn1.
What is the InChIKey of 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
The InChIKey is VOOQBRJGEAYWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BFNO3/c1-10-6-15(18)13(9-19-10)16(20)8-11-2-3-12-4-5-22-17(21)14(12)7-11/h2-3,6-7,9,21H,4-5,8H2,1H3.
What are the key properties of 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone?
1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone has a molecular weight of 299.11 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone is sourced from PubChem (CID 158992983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).