4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile

C16H14N2O — CID 19364866

IUPAC4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile
SMILESN#Cc1cc2c3c(c1)c1c(n3CCC2=O)CCCC1
InChIInChI=1S/C16H14N2O/c17-9-10-7-12-11-3-1-2-4-14(11)18-6-5-15(19)13(8-10)16(12)18/h7-8H,1-6H2
InChIKeyWYRPWWKIRRTMGX-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.98
Rot. Bonds

About 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile

4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile (PubChem CID 19364866) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile.

Molecular Properties

Compound Name4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile
PubChem CID19364866
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile
SMILESN#Cc1cc2c3c(c1)c1c(n3CCC2=O)CCCC1
InChIInChI=1S/C16H14N2O/c17-9-10-7-12-11-3-1-2-4-14(11)18-6-5-15(19)13(8-10)16(12)18/h7-8H,1-6H2
InChIKeyWYRPWWKIRRTMGX-UHFFFAOYSA-N
XLogP2.98
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile?
The IUPAC name of 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile (CID 19364866) is 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile.
What is the SMILES notation for 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile?
The canonical SMILES for 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile is N#Cc1cc2c3c(c1)c1c(n3CCC2=O)CCCC1.
What is the InChIKey of 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile?
The InChIKey is WYRPWWKIRRTMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-9-10-7-12-11-3-1-2-4-14(11)18-6-5-15(19)13(8-10)16(12)18/h7-8H,1-6H2.
What are the key properties of 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile?
4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile has a molecular weight of 250.30 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-7-carbonitrile is sourced from PubChem (CID 19364866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).