12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C24H23N3O — CID 18955582

IUPAC12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCOc1cccc(-c2ccc3[nH]c4c(c3n2)CN(Cc2ccccc2)CC4)c1
InChIInChI=1S/C24H23N3O/c1-28-19-9-5-8-18(14-19)21-10-11-23-24(26-21)20-16-27(13-12-22(20)25-23)15-17-6-3-2-4-7-17/h2-11,14,25H,12-13,15-16H2,1H3
InChIKeyHUGGMGGQSDQWHI-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.80
Rot. Bonds4

About 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 18955582) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID18955582
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCOc1cccc(-c2ccc3[nH]c4c(c3n2)CN(Cc2ccccc2)CC4)c1
InChIInChI=1S/C24H23N3O/c1-28-19-9-5-8-18(14-19)21-10-11-23-24(26-21)20-16-27(13-12-22(20)25-23)15-17-6-3-2-4-7-17/h2-11,14,25H,12-13,15-16H2,1H3
InChIKeyHUGGMGGQSDQWHI-UHFFFAOYSA-N
XLogP4.80
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 18955582) is 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is COc1cccc(-c2ccc3[nH]c4c(c3n2)CN(Cc2ccccc2)CC4)c1.
What is the InChIKey of 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is HUGGMGGQSDQWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-28-19-9-5-8-18(14-19)21-10-11-23-24(26-21)20-16-27(13-12-22(20)25-23)15-17-6-3-2-4-7-17/h2-11,14,25H,12-13,15-16H2,1H3.
What are the key properties of 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 369.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-(3-methoxyphenyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 18955582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).