4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

C21H19BCl2FN3O3 — CID 155528639

IUPAC4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2Cc3cc(Cl)c(F)cc3B(O)O2)cc1OCc1cccnc1
InChIInChI=1S/C21H18BClFN3O3.ClH/c23-17-6-14-8-19(30-22(28)16(14)9-18(17)24)13-3-4-15(21(25)26)20(7-13)29-11-12-2-1-5-27-10-12;/h1-7,9-10,19,28H,8,11H2,(H3,25,26);1H
InChIKeyLYGOCJOSRHVHRY-UHFFFAOYSA-N
MW462.12 g/mol
LogP3.16
Rot. Bonds5

About 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride

4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (PubChem CID 155528639) has the molecular formula C21H19BCl2FN3O3 and a molecular weight of 462.12 g/mol. Its IUPAC name is 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
PubChem CID155528639
Molecular FormulaC21H19BCl2FN3O3
Molecular Weight462.12 g/mol
Exact Mass461.09
IUPAC Name4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2Cc3cc(Cl)c(F)cc3B(O)O2)cc1OCc1cccnc1
InChIInChI=1S/C21H18BClFN3O3.ClH/c23-17-6-14-8-19(30-22(28)16(14)9-18(17)24)13-3-4-15(21(25)26)20(7-13)29-11-12-2-1-5-27-10-12;/h1-7,9-10,19,28H,8,11H2,(H3,25,26);1H
InChIKeyLYGOCJOSRHVHRY-UHFFFAOYSA-N
XLogP3.16
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.12
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-Hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155519661
4-[(3R)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155557718
4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155531023
4-[(1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155511554
4-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155519676
4-(1-Hydroxy-8-methyl-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155527998
4-(7-Fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155530095
4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155536142
4-[(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155548371
4-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155551892
4-[(1-hydroxy-5-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155553630
4-(1-Hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 155565537

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride (CID 155528639) is 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2Cc3cc(Cl)c(F)cc3B(O)O2)cc1OCc1cccnc1.
What is the InChIKey of 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
The InChIKey is LYGOCJOSRHVHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BClFN3O3.ClH/c23-17-6-14-8-19(30-22(28)16(14)9-18(17)24)13-3-4-15(21(25)26)20(7-13)29-11-12-2-1-5-27-10-12;/h1-7,9-10,19,28H,8,11H2,(H3,25,26);1H.
What are the key properties of 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride?
4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride has a molecular weight of 462.12 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 155528639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).