6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

C18H21N3O3 — CID 56748315

IUPAC6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
SMILESCOc1ccc(C2CC(=O)Nc3c2nc2n3CCCC2)cc1OC
InChIInChI=1S/C18H21N3O3/c1-23-13-7-6-11(9-14(13)24-2)12-10-16(22)20-18-17(12)19-15-5-3-4-8-21(15)18/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,22)
InChIKeyKECAZYDGNUSNKD-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.71
Rot. Bonds3

About 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one (PubChem CID 56748315) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
PubChem CID56748315
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one
SMILESCOc1ccc(C2CC(=O)Nc3c2nc2n3CCCC2)cc1OC
InChIInChI=1S/C18H21N3O3/c1-23-13-7-6-11(9-14(13)24-2)12-10-16(22)20-18-17(12)19-15-5-3-4-8-21(15)18/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,22)
InChIKeyKECAZYDGNUSNKD-UHFFFAOYSA-N
XLogP2.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one (CID 56748315) is 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one is COc1ccc(C2CC(=O)Nc3c2nc2n3CCCC2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one?
The InChIKey is KECAZYDGNUSNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-23-13-7-6-11(9-14(13)24-2)12-10-16(22)20-18-17(12)19-15-5-3-4-8-21(15)18/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,22).
What are the key properties of 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one?
6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one has a molecular weight of 327.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one is sourced from PubChem (CID 56748315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).