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

C27H20F2N4O2 — CID 164619619

IUPAC3-benzyl-11-[[4-(2,4-difluorophenyl)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(-c3ccc(F)cc3F)nn2)Cc2cn(Cc3ccccc3)c3cccc1c23
InChIInChI=1S/C27H20F2N4O2/c28-19-9-10-21(23(29)12-19)24-16-33(31-30-24)15-20-11-18-14-32(13-17-5-2-1-3-6-17)25-8-4-7-22(26(18)25)27(34)35-20/h1-10,12,14,16,20H,11,13,15H2
InChIKeyGXGFUELWHSSKHD-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.01
Rot. Bonds5

About 3-benzyl-11-[[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 164619619) has the molecular formula C27H20F2N4O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3-benzyl-11-[[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID164619619
Molecular FormulaC27H20F2N4O2
Molecular Weight470.48 g/mol
Exact Mass470.16
IUPAC Name3-benzyl-11-[[4-(2,4-difluorophenyl)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(-c3ccc(F)cc3F)nn2)Cc2cn(Cc3ccccc3)c3cccc1c23
InChIInChI=1S/C27H20F2N4O2/c28-19-9-10-21(23(29)12-19)24-16-33(31-30-24)15-20-11-18-14-32(13-17-5-2-1-3-6-17)25-8-4-7-22(26(18)25)27(34)35-20/h1-10,12,14,16,20H,11,13,15H2
InChIKeyGXGFUELWHSSKHD-UHFFFAOYSA-N
XLogP5.01
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 127033796
CID 127033796
CID 127033798
CID 127033798
CID 145952236
CID 145952236
CID 164609949
CID 164609949
CID 164615796
CID 164615796
CID 164617075
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CID 164618497
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CID 164619257
CID 164619257

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-11-[[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)triazol-1-yl]methyl]-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 164619619) is 3-benzyl-11-[[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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(-c3ccc(F)cc3F)nn2)Cc2cn(Cc3ccccc3)c3cccc1c23.
What is the InChIKey of 3-benzyl-11-[[4-(2,4-difluorophenyl)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 GXGFUELWHSSKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2/c28-19-9-10-21(23(29)12-19)24-16-33(31-30-24)15-20-11-18-14-32(13-17-5-2-1-3-6-17)25-8-4-7-22(26(18)25)27(34)35-20/h1-10,12,14,16,20H,11,13,15H2.
What are the key properties of 3-benzyl-11-[[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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 470.48 g/mol, XLogP of 5.01, 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-(2,4-difluorophenyl)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 164619619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).