3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C26H24F3N5O2 — CID 118138969

IUPAC3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESOC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3ccc(N4CCNCC4)nc3)cn21
InChIInChI=1S/C26H24F3N5O2/c27-19-12-23-32-24-20(35)11-17(16-3-1-2-4-21(16)36-26(28)29)25(24)34(23)14-18(19)15-5-6-22(31-13-15)33-9-7-30-8-10-33/h1-6,12-14,17,20,26,30,35H,7-11H2
InChIKeyFGNJHPNYRIFPNK-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.12
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118138969) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118138969
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESOC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3ccc(N4CCNCC4)nc3)cn21
InChIInChI=1S/C26H24F3N5O2/c27-19-12-23-32-24-20(35)11-17(16-3-1-2-4-21(16)36-26(28)29)25(24)34(23)14-18(19)15-5-6-22(31-13-15)33-9-7-30-8-10-33/h1-6,12-14,17,20,26,30,35H,7-11H2
InChIKeyFGNJHPNYRIFPNK-UHFFFAOYSA-N
XLogP4.12
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118138969) is 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is OC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3ccc(N4CCNCC4)nc3)cn21.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is FGNJHPNYRIFPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c27-19-12-23-32-24-20(35)11-17(16-3-1-2-4-21(16)36-26(28)29)25(24)34(23)14-18(19)15-5-6-22(31-13-15)33-9-7-30-8-10-33/h1-6,12-14,17,20,26,30,35H,7-11H2.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 495.51 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-piperazin-1-yl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118138969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).