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

C21H19BFN3O3 — CID 166610916

IUPAC[5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
SMILESCOc1c(B(O)O)cc(F)cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C21H19BFN3O3/c1-29-21-14(8-11(23)9-16(21)22(27)28)20-13-5-3-2-4-12(13)19-15-10-24-26-17(15)6-7-18(19)25-20/h6-10,27-28H,2-5H2,1H3,(H,24,26)
InChIKeyCDHPWKMSJDORTK-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.48
Rot. Bonds3

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

[5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid (PubChem CID 166610916) has the molecular formula C21H19BFN3O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is [5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
PubChem CID166610916
Molecular FormulaC21H19BFN3O3
Molecular Weight391.21 g/mol
Exact Mass391.15
IUPAC Name[5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
SMILESCOc1c(B(O)O)cc(F)cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C21H19BFN3O3/c1-29-21-14(8-11(23)9-16(21)22(27)28)20-13-5-3-2-4-12(13)19-15-10-24-26-17(15)6-7-18(19)25-20/h6-10,27-28H,2-5H2,1H3,(H,24,26)
InChIKeyCDHPWKMSJDORTK-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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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid (CID 166610916) is [5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid is COc1c(B(O)O)cc(F)cc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.
What is the InChIKey of [5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid?
The InChIKey is CDHPWKMSJDORTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BFN3O3/c1-29-21-14(8-11(23)9-16(21)22(27)28)20-13-5-3-2-4-12(13)19-15-10-24-26-17(15)6-7-18(19)25-20/h6-10,27-28H,2-5H2,1H3,(H,24,26).
What are the key properties of [5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid?
[5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]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 [5-fluoro-2-methoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid is sourced from PubChem (CID 166610916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).