4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one

C16H17BN2O5 — CID 146895952

IUPAC4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one
SMILESCc1c(Oc2cnc(C(=O)CCCO)cn2)ccc2c1B(O)OC2
InChIInChI=1S/C16H17BN2O5/c1-10-14(5-4-11-9-23-17(22)16(10)11)24-15-8-18-12(7-19-15)13(21)3-2-6-20/h4-5,7-8,20,22H,2-3,6,9H2,1H3
InChIKeyUBMNANSAUWVBOU-UHFFFAOYSA-N
MW328.13 g/mol
LogP0.75
Rot. Bonds6

About 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one

4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one (PubChem CID 146895952) has the molecular formula C16H17BN2O5 and a molecular weight of 328.13 g/mol. Its IUPAC name is 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one
PubChem CID146895952
Molecular FormulaC16H17BN2O5
Molecular Weight328.13 g/mol
Exact Mass328.12
IUPAC Name4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one
SMILESCc1c(Oc2cnc(C(=O)CCCO)cn2)ccc2c1B(O)OC2
InChIInChI=1S/C16H17BN2O5/c1-10-14(5-4-11-9-23-17(22)16(10)11)24-15-8-18-12(7-19-15)13(21)3-2-6-20/h4-5,7-8,20,22H,2-3,6,9H2,1H3
InChIKeyUBMNANSAUWVBOU-UHFFFAOYSA-N
XLogP0.75
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]pentan-1-one
CID 153183520
(3S)-3-(hydroxymethyl)-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylsulfanylbutan-1-one
CID 161078251
(3R)-3-ethyl-4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4-methylpentan-1-one
CID 161290952
tert-butyl (3S)-3-(hydroxymethyl)-4-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonyl]piperazine-1-carboxylate
CID 140850478
1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90461735
3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
CID 122178921
4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
CID 25131741
ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
CID 145362817
[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol
CID 122178901
2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol
CID 145362809
2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
CID 145400184
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one?
The IUPAC name of 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one (CID 146895952) is 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one.
What is the SMILES notation for 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one?
The canonical SMILES for 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one is Cc1c(Oc2cnc(C(=O)CCCO)cn2)ccc2c1B(O)OC2.
What is the InChIKey of 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one?
The InChIKey is UBMNANSAUWVBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O5/c1-10-14(5-4-11-9-23-17(22)16(10)11)24-15-8-18-12(7-19-15)13(21)3-2-6-20/h4-5,7-8,20,22H,2-3,6,9H2,1H3.
What are the key properties of 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one?
4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one has a molecular weight of 328.13 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[5-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]butan-1-one is sourced from PubChem (CID 146895952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).