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2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol

C29H27FN6O3 — CID 146482150

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol
SMILESCc1nnc(-c2cc3c([nH]2)c(-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)cn2c(C)nnc32)o1
InChIInChI=1S/C29H27FN6O3/c1-14-9-19(30)10-15(2)26(14)39-24-8-7-18(29(5,6)37)11-20(24)22-13-36-16(3)32-34-27(36)21-12-23(31-25(21)22)28-35-33-17(4)38-28/h7-13,31,37H,1-6H3
InChIKeyWUZSUZPJIFJYRG-UHFFFAOYSA-N
MW526.57 g/mol
LogP6.32
Rot. Bonds5

About 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol

2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol (PubChem CID 146482150) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol
PubChem CID146482150
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol
SMILESCc1nnc(-c2cc3c([nH]2)c(-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)cn2c(C)nnc32)o1
InChIInChI=1S/C29H27FN6O3/c1-14-9-19(30)10-15(2)26(14)39-24-8-7-18(29(5,6)37)11-20(24)22-13-36-16(3)32-34-27(36)21-12-23(31-25(21)22)28-35-33-17(4)38-28/h7-13,31,37H,1-6H3
InChIKeyWUZSUZPJIFJYRG-UHFFFAOYSA-N
XLogP6.32
TPSA114.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol (CID 146482150) is 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol is Cc1nnc(-c2cc3c([nH]2)c(-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)cn2c(C)nnc32)o1.
What is the InChIKey of 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol?
The InChIKey is WUZSUZPJIFJYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-14-9-19(30)10-15(2)26(14)39-24-8-7-18(29(5,6)37)11-20(24)22-13-36-16(3)32-34-27(36)21-12-23(31-25(21)22)28-35-33-17(4)38-28/h7-13,31,37H,1-6H3.
What are the key properties of 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol?
2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol has a molecular weight of 526.57 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-8-yl]phenyl]propan-2-ol is sourced from PubChem (CID 146482150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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