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

C23H22N4O2 — CID 11825216

IUPAC12-benzyl-4-(4-methoxyphenyl)-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(Cc2ccccc2)CC4)cc1
InChIInChI=1S/C23H22N4O2/c1-29-18-9-7-17(8-10-18)21-15-27-22(24-21)19-14-26(12-11-20(19)25-23(27)28)13-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,25,28)
InChIKeyBSEOVPIAKAXQST-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.26
Rot. Bonds4

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

12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11825216) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11825216
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name12-benzyl-4-(4-methoxyphenyl)-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(Cc2ccccc2)CC4)cc1
InChIInChI=1S/C23H22N4O2/c1-29-18-9-7-17(8-10-18)21-15-27-22(24-21)19-14-26(12-11-20(19)25-23(27)28)13-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,25,28)
InChIKeyBSEOVPIAKAXQST-UHFFFAOYSA-N
XLogP3.26
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)-1H-imidazole
CID 3792851
2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine
CID 694963
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine
CID 1132944
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
2,4-Disubstituted Pyrimidine 2f
CID 5329419
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-imidazole
CID 6539900
1-(4-Methoxybenzyl)-5-phenyl-1H-imidazole
CID 45103811
2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-5,6,7,8-tetrahydro-imidazo[1,2-a]pyridine
CID 9840856
12-Benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11761265
2-(4-Methoxyphenyl)-7-methylimidazo[1,2-a]pyridine
CID 828003
(3-Methoxy-benzyl)-(1-methyl-5-phenyl-1H-imidazol-2-yl)-amine
CID 1096451

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11825216) is 12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-benzyl-4-(4-methoxyphenyl)-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(Cc2ccccc2)CC4)cc1.
What is the InChIKey of 12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is BSEOVPIAKAXQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-29-18-9-7-17(8-10-18)21-15-27-22(24-21)19-14-26(12-11-20(19)25-23(27)28)13-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,25,28).
What are the key properties of 12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 386.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-(4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11825216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).