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

C27H21FN4O2 — CID 164617075

IUPAC3-benzyl-11-[[4-(2-fluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1OC(Cn2cc(-c3ccccc3F)nn2)Cc2cn(Cc3ccccc3)c3cccc1c23
InChIInChI=1S/C27H21FN4O2/c28-23-11-5-4-9-21(23)24-17-32(30-29-24)16-20-13-19-15-31(14-18-7-2-1-3-8-18)25-12-6-10-22(26(19)25)27(33)34-20/h1-12,15,17,20H,13-14,16H2
InChIKeyQEWXCPXKTHLOSP-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.87
Rot. Bonds5

About 3-benzyl-11-[[4-(2-fluorophenyl)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-fluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 164617075) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-benzyl-11-[[4-(2-fluorophenyl)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-fluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID164617075
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name3-benzyl-11-[[4-(2-fluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1OC(Cn2cc(-c3ccccc3F)nn2)Cc2cn(Cc3ccccc3)c3cccc1c23
InChIInChI=1S/C27H21FN4O2/c28-23-11-5-4-9-21(23)24-17-32(30-29-24)16-20-13-19-15-31(14-18-7-2-1-3-8-18)25-12-6-10-22(26(19)25)27(33)34-20/h1-12,15,17,20H,13-14,16H2
InChIKeyQEWXCPXKTHLOSP-UHFFFAOYSA-N
XLogP4.87
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.87
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-(2-fluorophenyl)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-fluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 164617075) is 3-benzyl-11-[[4-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1OC(Cn2cc(-c3ccccc3F)nn2)Cc2cn(Cc3ccccc3)c3cccc1c23.
What is the InChIKey of 3-benzyl-11-[[4-(2-fluorophenyl)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 QEWXCPXKTHLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-23-11-5-4-9-21(23)24-17-32(30-29-24)16-20-13-19-15-31(14-18-7-2-1-3-8-18)25-12-6-10-22(26(19)25)27(33)34-20/h1-12,15,17,20H,13-14,16H2.
What are the key properties of 3-benzyl-11-[[4-(2-fluorophenyl)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-fluorophenyl)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 452.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-11-[[4-(2-fluorophenyl)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 164617075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).