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

C19H16INO2 — CID 164615796

IUPAC3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1OC(CI)Cc2cn(Cc3ccccc3)c3cccc1c23
InChIInChI=1S/C19H16INO2/c20-10-15-9-14-12-21(11-13-5-2-1-3-6-13)17-8-4-7-16(18(14)17)19(22)23-15/h1-8,12,15H,9-11H2
InChIKeyGCZAXYVJFUTYNB-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.21
Rot. Bonds3

About 3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 164615796) has the molecular formula C19H16INO2 and a molecular weight of 417.25 g/mol. Its IUPAC name is 3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID164615796
Molecular FormulaC19H16INO2
Molecular Weight417.25 g/mol
Exact Mass417.02
IUPAC Name3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1OC(CI)Cc2cn(Cc3ccccc3)c3cccc1c23
InChIInChI=1S/C19H16INO2/c20-10-15-9-14-12-21(11-13-5-2-1-3-6-13)17-8-4-7-16(18(14)17)19(22)23-15/h1-8,12,15H,9-11H2
InChIKeyGCZAXYVJFUTYNB-UHFFFAOYSA-N
XLogP4.21
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-11-(iodomethyl)-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-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 164615796) is 3-benzyl-11-(iodomethyl)-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-(iodomethyl)-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-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1OC(CI)Cc2cn(Cc3ccccc3)c3cccc1c23.
What is the InChIKey of 3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is GCZAXYVJFUTYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16INO2/c20-10-15-9-14-12-21(11-13-5-2-1-3-6-13)17-8-4-7-16(18(14)17)19(22)23-15/h1-8,12,15H,9-11H2.
What are the key properties of 3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 417.25 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-11-(iodomethyl)-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 164615796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).