2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone

C23H20BNO4 — CID 159194010

IUPAC2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccc(-c3ccccn3)cc1)C2
InChIInChI=1S/C23H20BNO4/c1-15(26)20-6-4-5-18-13-19(24(28)29-23(18)20)14-22(27)17-10-8-16(9-11-17)21-7-2-3-12-25-21/h2-12,19,28H,13-14H2,1H3/t19-/m1/s1
InChIKeyKSARCQBCYINAJA-LJQANCHMSA-N
MW385.23 g/mol
LogP4.01
Rot. Bonds5

About 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone

2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone (PubChem CID 159194010) has the molecular formula C23H20BNO4 and a molecular weight of 385.23 g/mol. Its IUPAC name is 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone
PubChem CID159194010
Molecular FormulaC23H20BNO4
Molecular Weight385.23 g/mol
Exact Mass385.15
IUPAC Name2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccc(-c3ccccn3)cc1)C2
InChIInChI=1S/C23H20BNO4/c1-15(26)20-6-4-5-18-13-19(24(28)29-23(18)20)14-22(27)17-10-8-16(9-11-17)21-7-2-3-12-25-21/h2-12,19,28H,13-14H2,1H3/t19-/m1/s1
InChIKeyKSARCQBCYINAJA-LJQANCHMSA-N
XLogP4.01
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone?
The IUPAC name of 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone (CID 159194010) is 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone.
What is the SMILES notation for 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone?
The canonical SMILES for 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccc(-c3ccccn3)cc1)C2.
What is the InChIKey of 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone?
The InChIKey is KSARCQBCYINAJA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20BNO4/c1-15(26)20-6-4-5-18-13-19(24(28)29-23(18)20)14-22(27)17-10-8-16(9-11-17)21-7-2-3-12-25-21/h2-12,19,28H,13-14H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone?
2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone has a molecular weight of 385.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone is sourced from PubChem (CID 159194010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).