6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

C27H30FN3O2 — CID 4606381

IUPAC6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESCOc1ccc(-c2cn3nc(COc4cc(C)ccc4C(C)C)n4c3c2CCCC4)c(F)c1
InChIInChI=1S/C27H30FN3O2/c1-17(2)20-10-8-18(3)13-25(20)33-16-26-29-31-15-23(21-11-9-19(32-4)14-24(21)28)22-7-5-6-12-30(26)27(22)31/h8-11,13-15,17H,5-7,12,16H2,1-4H3
InChIKeyPHBFHDXWQJIFNN-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.30
Rot. Bonds6

About 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (PubChem CID 4606381) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.

Molecular Properties

Compound Name6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
PubChem CID4606381
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESCOc1ccc(-c2cn3nc(COc4cc(C)ccc4C(C)C)n4c3c2CCCC4)c(F)c1
InChIInChI=1S/C27H30FN3O2/c1-17(2)20-10-8-18(3)13-25(20)33-16-26-29-31-15-23(21-11-9-19(32-4)14-24(21)28)22-7-5-6-12-30(26)27(22)31/h8-11,13-15,17H,5-7,12,16H2,1-4H3
InChIKeyPHBFHDXWQJIFNN-UHFFFAOYSA-N
XLogP6.30
TPSA40.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (CID 4606381) is 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.
What is the SMILES notation for 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The canonical SMILES for 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is COc1ccc(-c2cn3nc(COc4cc(C)ccc4C(C)C)n4c3c2CCCC4)c(F)c1.
What is the InChIKey of 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The InChIKey is PHBFHDXWQJIFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-17(2)20-10-8-18(3)13-25(20)33-16-26-29-31-15-23(21-11-9-19(32-4)14-24(21)28)22-7-5-6-12-30(26)27(22)31/h8-11,13-15,17H,5-7,12,16H2,1-4H3.
What are the key properties of 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene has a molecular weight of 447.55 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is sourced from PubChem (CID 4606381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).