4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C17H18N4O2 — CID 22415293

IUPAC4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(C)CC4)cc1
InChIInChI=1S/C17H18N4O2/c1-20-8-7-14-13(9-20)16-18-15(10-21(16)17(22)19-14)11-3-5-12(23-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,22)
InChIKeyNNBCDUZYWDRFPK-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.69
Rot. Bonds2

About 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 22415293) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID22415293
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCOc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(C)CC4)cc1
InChIInChI=1S/C17H18N4O2/c1-20-8-7-14-13(9-20)16-18-15(10-21(16)17(22)19-14)11-3-5-12(23-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,22)
InChIKeyNNBCDUZYWDRFPK-UHFFFAOYSA-N
XLogP1.69
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 22415293) is 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is COc1ccc(-c2cn3c(=O)[nH]c4c(c3n2)CN(C)CC4)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is NNBCDUZYWDRFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-20-8-7-14-13(9-20)16-18-15(10-21(16)17(22)19-14)11-3-5-12(23-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,22).
What are the key properties of 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 310.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-12-methyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 22415293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).