20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one

C21H38N2O — CID 89472970

IUPAC20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one
SMILESC/C1=N/CC2CCCCCCCCCCCCCCC2CNC1=O
InChIInChI=1S/C21H38N2O/c1-18-21(24)23-17-20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19(20)16-22-18/h19-20H,2-17H2,1H3,(H,23,24)/b22-18-
InChIKeyIQGJPSVYUUPUQX-PYCFMQQDSA-N
MW334.55 g/mol
LogP5.28
Rot. Bonds

About 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one

20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one (PubChem CID 89472970) has the molecular formula C21H38N2O and a molecular weight of 334.55 g/mol. Its IUPAC name is 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one.

Molecular Properties

Compound Name20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one
PubChem CID89472970
Molecular FormulaC21H38N2O
Molecular Weight334.55 g/mol
Exact Mass334.30
IUPAC Name20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one
SMILESC/C1=N/CC2CCCCCCCCCCCCCCC2CNC1=O
InChIInChI=1S/C21H38N2O/c1-18-21(24)23-17-20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19(20)16-22-18/h19-20H,2-17H2,1H3,(H,23,24)/b22-18-
InChIKeyIQGJPSVYUUPUQX-PYCFMQQDSA-N
XLogP5.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one?
The IUPAC name of 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one (CID 89472970) is 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one.
What is the SMILES notation for 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one?
The canonical SMILES for 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one is C/C1=N/CC2CCCCCCCCCCCCCCC2CNC1=O.
What is the InChIKey of 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one?
The InChIKey is IQGJPSVYUUPUQX-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H38N2O/c1-18-21(24)23-17-20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19(20)16-22-18/h19-20H,2-17H2,1H3,(H,23,24)/b22-18-.
What are the key properties of 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one?
20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one has a molecular weight of 334.55 g/mol, XLogP of 5.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-18,21-diazabicyclo[14.6.0]docos-20-en-19-one is sourced from PubChem (CID 89472970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).