7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine

C23H22BN3O2 — CID 154629970

IUPAC7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
SMILESCC1(C)OB(O)c2cc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)ccc21
InChIInChI=1S/C23H22BN3O2/c1-23(2)17-8-7-13(11-18(17)24(28)29-23)22-15-6-4-3-5-14(15)21-16-12-25-27-19(16)9-10-20(21)26-22/h7-12,28H,3-6H2,1-2H3,(H,25,27)
InChIKeyFPUPGZZHTZOEHK-UHFFFAOYSA-N
MW383.26 g/mol
LogP3.61
Rot. Bonds1

About 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine

7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine (PubChem CID 154629970) has the molecular formula C23H22BN3O2 and a molecular weight of 383.26 g/mol. Its IUPAC name is 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine.

Molecular Properties

Compound Name7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
PubChem CID154629970
Molecular FormulaC23H22BN3O2
Molecular Weight383.26 g/mol
Exact Mass383.18
IUPAC Name7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
SMILESCC1(C)OB(O)c2cc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)ccc21
InChIInChI=1S/C23H22BN3O2/c1-23(2)17-8-7-13(11-18(17)24(28)29-23)22-15-6-4-3-5-14(15)21-16-12-25-27-19(16)9-10-20(21)26-22/h7-12,28H,3-6H2,1-2H3,(H,25,27)
InChIKeyFPUPGZZHTZOEHK-UHFFFAOYSA-N
XLogP3.61
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine?
The IUPAC name of 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine (CID 154629970) is 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine.
What is the SMILES notation for 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine?
The canonical SMILES for 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine is CC1(C)OB(O)c2cc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)ccc21.
What is the InChIKey of 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine?
The InChIKey is FPUPGZZHTZOEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BN3O2/c1-23(2)17-8-7-13(11-18(17)24(28)29-23)22-15-6-4-3-5-14(15)21-16-12-25-27-19(16)9-10-20(21)26-22/h7-12,28H,3-6H2,1-2H3,(H,25,27).
What are the key properties of 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine?
7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine has a molecular weight of 383.26 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine is sourced from PubChem (CID 154629970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).