5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one

C18H15BClFN2O5 — CID 58079927

IUPAC5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one
SMILES[C-]#[N+]c1cc(Cl)c(Oc2cc(F)c3c(c2)COB3O)nc1OCCCC(C)=O
InChIInChI=1S/C18H15BClFN2O5/c1-10(24)4-3-5-26-18-15(22-2)8-13(20)17(23-18)28-12-6-11-9-27-19(25)16(11)14(21)7-12/h6-8,25H,3-5,9H2,1H3
InChIKeyOTZHTUVBKJUNLS-UHFFFAOYSA-N
MW404.59 g/mol
LogP3.18
Rot. Bonds7

About 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one

5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one (PubChem CID 58079927) has the molecular formula C18H15BClFN2O5 and a molecular weight of 404.59 g/mol. Its IUPAC name is 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one.

Molecular Properties

Compound Name5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one
PubChem CID58079927
Molecular FormulaC18H15BClFN2O5
Molecular Weight404.59 g/mol
Exact Mass404.07
IUPAC Name5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one
SMILES[C-]#[N+]c1cc(Cl)c(Oc2cc(F)c3c(c2)COB3O)nc1OCCCC(C)=O
InChIInChI=1S/C18H15BClFN2O5/c1-10(24)4-3-5-26-18-15(22-2)8-13(20)17(23-18)28-12-6-11-9-27-19(25)16(11)14(21)7-12/h6-8,25H,3-5,9H2,1H3
InChIKeyOTZHTUVBKJUNLS-UHFFFAOYSA-N
XLogP3.18
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one?
The IUPAC name of 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one (CID 58079927) is 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one.
What is the SMILES notation for 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one?
The canonical SMILES for 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one is [C-]#[N+]c1cc(Cl)c(Oc2cc(F)c3c(c2)COB3O)nc1OCCCC(C)=O.
What is the InChIKey of 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one?
The InChIKey is OTZHTUVBKJUNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BClFN2O5/c1-10(24)4-3-5-26-18-15(22-2)8-13(20)17(23-18)28-12-6-11-9-27-19(25)16(11)14(21)7-12/h6-8,25H,3-5,9H2,1H3.
What are the key properties of 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one?
5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one has a molecular weight of 404.59 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one is sourced from PubChem (CID 58079927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).