1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one

C26H26ClN3O2 — CID 34883526

IUPAC1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one
SMILESCCCC(=O)c1c(-c2ccccc2)c2c3n(c(COc4ccc(Cl)cc4)nn13)CCCC2
InChIInChI=1S/C26H26ClN3O2/c1-2-8-22(31)25-24(18-9-4-3-5-10-18)21-11-6-7-16-29-23(28-30(25)26(21)29)17-32-20-14-12-19(27)13-15-20/h3-5,9-10,12-15H,2,6-8,11,16-17H2,1H3
InChIKeyJIQSBILIGQJCBS-UHFFFAOYSA-N
MW447.97 g/mol
LogP6.35
Rot. Bonds7

About 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one

1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one (PubChem CID 34883526) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one
PubChem CID34883526
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one
SMILESCCCC(=O)c1c(-c2ccccc2)c2c3n(c(COc4ccc(Cl)cc4)nn13)CCCC2
InChIInChI=1S/C26H26ClN3O2/c1-2-8-22(31)25-24(18-9-4-3-5-10-18)21-11-6-7-16-29-23(28-30(25)26(21)29)17-32-20-14-12-19(27)13-15-20/h3-5,9-10,12-15H,2,6-8,11,16-17H2,1H3
InChIKeyJIQSBILIGQJCBS-UHFFFAOYSA-N
XLogP6.35
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one with MolForge

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Related Compounds

[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2-ethoxyphenyl)methanone
CID 2370727
N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2345392
[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2,5-dimethylphenyl)methanone
CID 2353170
2-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 5064664
ethyl 2-[[6-(4-bromophenyl)-2-(phenoxymethyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3680126
6-(4-bromophenyl)-2-[(2,4-dichlorophenoxy)methyl]-N-(4-ethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 44788694
1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2017641
6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 3927018
N-[(5-acetyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl)methyl]-N-(4-fluorophenyl)acetamide
CID 2324716
2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44789664
6-(4-chlorophenyl)-N-cyclohexyl-2-[(4-methylanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2375876
2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 23994680

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one (CID 34883526) is 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one is CCCC(=O)c1c(-c2ccccc2)c2c3n(c(COc4ccc(Cl)cc4)nn13)CCCC2.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one?
The InChIKey is JIQSBILIGQJCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-2-8-22(31)25-24(18-9-4-3-5-10-18)21-11-6-7-16-29-23(28-30(25)26(21)29)17-32-20-14-12-19(27)13-15-20/h3-5,9-10,12-15H,2,6-8,11,16-17H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one?
1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one has a molecular weight of 447.97 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]butan-1-one is sourced from PubChem (CID 34883526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).