3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C28H24N4O3 — CID 164609949

IUPAC3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCOc1ccccc1-c1cn(CC2Cc3cn(Cc4ccccc4)c4cccc(c34)C(=O)O2)nn1
InChIInChI=1S/C28H24N4O3/c1-34-26-13-6-5-10-22(26)24-18-32(30-29-24)17-21-14-20-16-31(15-19-8-3-2-4-9-19)25-12-7-11-23(27(20)25)28(33)35-21/h2-13,16,18,21H,14-15,17H2,1H3
InChIKeyBCHUDEWZEQECLO-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.74
Rot. Bonds6

About 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 164609949) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID164609949
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCOc1ccccc1-c1cn(CC2Cc3cn(Cc4ccccc4)c4cccc(c34)C(=O)O2)nn1
InChIInChI=1S/C28H24N4O3/c1-34-26-13-6-5-10-22(26)24-18-32(30-29-24)17-21-14-20-16-31(15-19-8-3-2-4-9-19)25-12-7-11-23(27(20)25)28(33)35-21/h2-13,16,18,21H,14-15,17H2,1H3
InChIKeyBCHUDEWZEQECLO-UHFFFAOYSA-N
XLogP4.74
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 164609949) is 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is COc1ccccc1-c1cn(CC2Cc3cn(Cc4ccccc4)c4cccc(c34)C(=O)O2)nn1.
What is the InChIKey of 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is BCHUDEWZEQECLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-34-26-13-6-5-10-22(26)24-18-32(30-29-24)17-21-14-20-16-31(15-19-8-3-2-4-9-19)25-12-7-11-23(27(20)25)28(33)35-21/h2-13,16,18,21H,14-15,17H2,1H3.
What are the key properties of 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 464.53 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-11-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 164609949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).