2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one

C17H16N2O2 — CID 172720419

IUPAC2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one
SMILESO=C1C=CC=CC=CC=NNOc2ccccc2C=CC1
InChIInChI=1S/C17H16N2O2/c20-16-11-4-2-1-3-7-14-18-19-21-17-13-6-5-9-15(17)10-8-12-16/h1-11,13-14,19H,12H2
InChIKeyGKZOIBQMYRYSCB-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.21
Rot. Bonds

About 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one

2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one (PubChem CID 172720419) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one.

Molecular Properties

Compound Name2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one
PubChem CID172720419
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one
SMILESO=C1C=CC=CC=CC=NNOc2ccccc2C=CC1
InChIInChI=1S/C17H16N2O2/c20-16-11-4-2-1-3-7-14-18-19-21-17-13-6-5-9-15(17)10-8-12-16/h1-11,13-14,19H,12H2
InChIKeyGKZOIBQMYRYSCB-UHFFFAOYSA-N
XLogP3.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one?
The IUPAC name of 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one (CID 172720419) is 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one.
What is the SMILES notation for 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one?
The canonical SMILES for 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one is O=C1C=CC=CC=CC=NNOc2ccccc2C=CC1.
What is the InChIKey of 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one?
The InChIKey is GKZOIBQMYRYSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-16-11-4-2-1-3-7-14-18-19-21-17-13-6-5-9-15(17)10-8-12-16/h1-11,13-14,19H,12H2.
What are the key properties of 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one?
2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one has a molecular weight of 280.33 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one is sourced from PubChem (CID 172720419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).