(3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C26H18F8N2O3 — CID 118153318

IUPAC(3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESO[C@@H]1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cn21
InChIInChI=1S/C26H18F8N2O3/c27-23(28)39-19-4-2-1-3-16(19)17-11-18(37)21-22(17)36-12-14(7-10-20(36)35-21)13-5-8-15(9-6-13)24(38,25(29,30)31)26(32,33)34/h1-10,12,17-18,23,37-38H,11H2/t17-,18-/m1/s1
InChIKeyAWWUAHAUSZYJBW-QZTJIDSGSA-N
MW558.43 g/mol
LogP6.48
Rot. Bonds5

About (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

(3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153318) has the molecular formula C26H18F8N2O3 and a molecular weight of 558.43 g/mol. Its IUPAC name is (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153318
Molecular FormulaC26H18F8N2O3
Molecular Weight558.43 g/mol
Exact Mass558.12
IUPAC Name(3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESO[C@@H]1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cn21
InChIInChI=1S/C26H18F8N2O3/c27-23(28)39-19-4-2-1-3-16(19)17-11-18(37)21-22(17)36-12-14(7-10-20(36)35-21)13-5-8-15(9-6-13)24(38,25(29,30)31)26(32,33)34/h1-10,12,17-18,23,37-38H,11H2/t17-,18-/m1/s1
InChIKeyAWWUAHAUSZYJBW-QZTJIDSGSA-N
XLogP6.48
TPSA66.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.43
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153318) is (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is O[C@@H]1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cn21.
What is the InChIKey of (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is AWWUAHAUSZYJBW-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H18F8N2O3/c27-23(28)39-19-4-2-1-3-16(19)17-11-18(37)21-22(17)36-12-14(7-10-20(36)35-21)13-5-8-15(9-6-13)24(38,25(29,30)31)26(32,33)34/h1-10,12,17-18,23,37-38H,11H2/t17-,18-/m1/s1.
What are the key properties of (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 558.43 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[2-(difluoromethoxy)phenyl]-11-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118153318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).