7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine

C21H15F2N3O2 — CID 154629978

IUPAC7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
SMILESFC1(F)Oc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2O1
InChIInChI=1S/C21H15F2N3O2/c22-21(23)27-17-8-5-11(9-18(17)28-21)20-13-4-2-1-3-12(13)19-14-10-24-26-15(14)6-7-16(19)25-20/h5-10H,1-4H2,(H,24,26)
InChIKeyRQJBZOOMKUNOGS-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.98
Rot. Bonds1

About 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine

7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine (PubChem CID 154629978) has the molecular formula C21H15F2N3O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine.

Molecular Properties

Compound Name7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
PubChem CID154629978
Molecular FormulaC21H15F2N3O2
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
SMILESFC1(F)Oc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2O1
InChIInChI=1S/C21H15F2N3O2/c22-21(23)27-17-8-5-11(9-18(17)28-21)20-13-4-2-1-3-12(13)19-14-10-24-26-15(14)6-7-16(19)25-20/h5-10H,1-4H2,(H,24,26)
InChIKeyRQJBZOOMKUNOGS-UHFFFAOYSA-N
XLogP4.98
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine?
The IUPAC name of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine (CID 154629978) is 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine.
What is the SMILES notation for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine?
The canonical SMILES for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine is FC1(F)Oc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2O1.
What is the InChIKey of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine?
The InChIKey is RQJBZOOMKUNOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2/c22-21(23)27-17-8-5-11(9-18(17)28-21)20-13-4-2-1-3-12(13)19-14-10-24-26-15(14)6-7-16(19)25-20/h5-10H,1-4H2,(H,24,26).
What are the key properties of 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine?
7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine has a molecular weight of 379.37 g/mol, XLogP of 4.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine is sourced from PubChem (CID 154629978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).