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

C26H28N4O2 — CID 164618497

IUPAC3-benzyl-11-[[4-(3-methylbutyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC(C)CCc1cn(CC2Cc3cn(Cc4ccccc4)c4cccc(c34)C(=O)O2)nn1
InChIInChI=1S/C26H28N4O2/c1-18(2)11-12-21-16-30(28-27-21)17-22-13-20-15-29(14-19-7-4-3-5-8-19)24-10-6-9-23(25(20)24)26(31)32-22/h3-10,15-16,18,22H,11-14,17H2,1-2H3
InChIKeyLXQKBXFVOMLLIU-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.65
Rot. Bonds7

About 3-benzyl-11-[[4-(3-methylbutyl)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-(3-methylbutyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 164618497) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-benzyl-11-[[4-(3-methylbutyl)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-(3-methylbutyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID164618497
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name3-benzyl-11-[[4-(3-methylbutyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCC(C)CCc1cn(CC2Cc3cn(Cc4ccccc4)c4cccc(c34)C(=O)O2)nn1
InChIInChI=1S/C26H28N4O2/c1-18(2)11-12-21-16-30(28-27-21)17-22-13-20-15-29(14-19-7-4-3-5-8-19)24-10-6-9-23(25(20)24)26(31)32-22/h3-10,15-16,18,22H,11-14,17H2,1-2H3
InChIKeyLXQKBXFVOMLLIU-UHFFFAOYSA-N
XLogP4.65
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-11-[[4-(3-methylbutyl)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-(3-methylbutyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 164618497) is 3-benzyl-11-[[4-(3-methylbutyl)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-(3-methylbutyl)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-(3-methylbutyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CC(C)CCc1cn(CC2Cc3cn(Cc4ccccc4)c4cccc(c34)C(=O)O2)nn1.
What is the InChIKey of 3-benzyl-11-[[4-(3-methylbutyl)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 LXQKBXFVOMLLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18(2)11-12-21-16-30(28-27-21)17-22-13-20-15-29(14-19-7-4-3-5-8-19)24-10-6-9-23(25(20)24)26(31)32-22/h3-10,15-16,18,22H,11-14,17H2,1-2H3.
What are the key properties of 3-benzyl-11-[[4-(3-methylbutyl)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-(3-methylbutyl)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 428.54 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-11-[[4-(3-methylbutyl)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 164618497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).