12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

C16H14N2O2 — CID 22163454

IUPAC12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESc1ccc(CN2CCOc3cccc4onc2c34)cc1
InChIInChI=1S/C16H14N2O2/c1-2-5-12(6-3-1)11-18-9-10-19-13-7-4-8-14-15(13)16(18)17-20-14/h1-8H,9-11H2
InChIKeyFFIOXTUMTNULJP-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.23
Rot. Bonds2

About 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 22163454) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID22163454
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESc1ccc(CN2CCOc3cccc4onc2c34)cc1
InChIInChI=1S/C16H14N2O2/c1-2-5-12(6-3-1)11-18-9-10-19-13-7-4-8-14-15(13)16(18)17-20-14/h1-8H,9-11H2
InChIKeyFFIOXTUMTNULJP-UHFFFAOYSA-N
XLogP3.23
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 22163454) is 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is c1ccc(CN2CCOc3cccc4onc2c34)cc1.
What is the InChIKey of 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is FFIOXTUMTNULJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-2-5-12(6-3-1)11-18-9-10-19-13-7-4-8-14-15(13)16(18)17-20-14/h1-8H,9-11H2.
What are the key properties of 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 266.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 22163454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).