N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline

C24H25FN4O2 — CID 7267467

IUPACN-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline
SMILESCOc1ccc(-c2cn3nc(CNc4ccc(F)cc4)n4c3c2CCCC4)cc1OC
InChIInChI=1S/C24H25FN4O2/c1-30-21-11-6-16(13-22(21)31-2)20-15-29-24-19(20)5-3-4-12-28(24)23(27-29)14-26-18-9-7-17(25)8-10-18/h6-11,13,15,26H,3-5,12,14H2,1-2H3
InChIKeyOQZTXDWQDQHVCR-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.91
Rot. Bonds6

About N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline

N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline (PubChem CID 7267467) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline
PubChem CID7267467
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC NameN-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline
SMILESCOc1ccc(-c2cn3nc(CNc4ccc(F)cc4)n4c3c2CCCC4)cc1OC
InChIInChI=1S/C24H25FN4O2/c1-30-21-11-6-16(13-22(21)31-2)20-15-29-24-19(20)5-3-4-12-28(24)23(27-29)14-26-18-9-7-17(25)8-10-18/h6-11,13,15,26H,3-5,12,14H2,1-2H3
InChIKeyOQZTXDWQDQHVCR-UHFFFAOYSA-N
XLogP4.91
TPSA52.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline (CID 7267467) is N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline is COc1ccc(-c2cn3nc(CNc4ccc(F)cc4)n4c3c2CCCC4)cc1OC.
What is the InChIKey of N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline?
The InChIKey is OQZTXDWQDQHVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-30-21-11-6-16(13-22(21)31-2)20-15-29-24-19(20)5-3-4-12-28(24)23(27-29)14-26-18-9-7-17(25)8-10-18/h6-11,13,15,26H,3-5,12,14H2,1-2H3.
What are the key properties of N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline?
N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline has a molecular weight of 420.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,4-dimethoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-2-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 7267467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).