[3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid

C21H19BFN3O3 — CID 167993842

IUPAC[3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1nc2c(F)cc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C21H19BFN3O3/c1-29-21-13(7-4-8-15(21)22(27)28)19-12-6-3-2-5-11(12)18-14-10-24-26-17(14)9-16(23)20(18)25-19/h4,7-10,27-28H,2-3,5-6H2,1H3,(H,24,26)
InChIKeyAPLYYBAHPMHNEB-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.48
Rot. Bonds3

About [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid

[3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid (PubChem CID 167993842) has the molecular formula C21H19BFN3O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid
PubChem CID167993842
Molecular FormulaC21H19BFN3O3
Molecular Weight391.21 g/mol
Exact Mass391.15
IUPAC Name[3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid
SMILESCOc1c(B(O)O)cccc1-c1nc2c(F)cc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C21H19BFN3O3/c1-29-21-13(7-4-8-15(21)22(27)28)19-12-6-3-2-5-11(12)18-14-10-24-26-17(14)9-16(23)20(18)25-19/h4,7-10,27-28H,2-3,5-6H2,1H3,(H,24,26)
InChIKeyAPLYYBAHPMHNEB-UHFFFAOYSA-N
XLogP2.48
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 139030519
CID 139030519
3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol
CID 142445494
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine
CID 156734116
N-(3,4-dihydro-2H-chromen-4-yl)-3-pyridin-4-yl-1H-indazol-5-amine
CID 168291167
[2-methoxy-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
CID 153521574
3-[(E)-2-(3-methoxyphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole
CID 22980665
6-(2-fluoro-3-methoxyphenyl)-N-(1H-indazol-4-yl)quinolin-4-amine
CID 86766645
6-(3-fluoro-4-methoxyphenyl)-N-(1H-indazol-4-yl)quinolin-4-amine
CID 86766646
N-(1H-indazol-4-yl)-6-(3-methoxyphenyl)quinolin-4-amine
CID 86766657
[3-[8-(4-chlorophenyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]-2-methoxyphenyl]boronic acid
CID 155511624
[2-methoxy-3-(8-pyridin-4-yl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid
CID 155544038
[2-methoxy-3-(8-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)phenyl]boronic acid
CID 155558093

Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid?
The IUPAC name of [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid (CID 167993842) is [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid?
The canonical SMILES for [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid is COc1c(B(O)O)cccc1-c1nc2c(F)cc3[nH]ncc3c2c2c1CCCC2.
What is the InChIKey of [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid?
The InChIKey is APLYYBAHPMHNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BFN3O3/c1-29-21-13(7-4-8-15(21)22(27)28)19-12-6-3-2-5-11(12)18-14-10-24-26-17(14)9-16(23)20(18)25-19/h4,7-10,27-28H,2-3,5-6H2,1H3,(H,24,26).
What are the key properties of [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid?
[3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid has a molecular weight of 391.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 167993842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).