3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one

C16H14N2O3 — CID 163003547

IUPAC3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one
SMILESCOC1C(=O)n2c3ccccc3c3ccnc(c32)C1OC
InChIInChI=1S/C16H14N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8,14-15H,1-2H3
InChIKeyJWCNEMSVILJYCU-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.55
Rot. Bonds2

About 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one

3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one (PubChem CID 163003547) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one.

Molecular Properties

Compound Name3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one
PubChem CID163003547
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one
SMILESCOC1C(=O)n2c3ccccc3c3ccnc(c32)C1OC
InChIInChI=1S/C16H14N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8,14-15H,1-2H3
InChIKeyJWCNEMSVILJYCU-UHFFFAOYSA-N
XLogP2.55
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one?
The IUPAC name of 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one (CID 163003547) is 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one.
What is the SMILES notation for 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one?
The canonical SMILES for 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one is COC1C(=O)n2c3ccccc3c3ccnc(c32)C1OC.
What is the InChIKey of 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one?
The InChIKey is JWCNEMSVILJYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8,14-15H,1-2H3.
What are the key properties of 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one?
3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one has a molecular weight of 282.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one is sourced from PubChem (CID 163003547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).