3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one

C17H14N2O — CID 90254226

IUPAC3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one
SMILESO=c1ccn2c3c(c4ccccc4c2n1)C1CCC3C1
InChIInChI=1S/C17H14N2O/c20-14-7-8-19-16-11-6-5-10(9-11)15(16)12-3-1-2-4-13(12)17(19)18-14/h1-4,7-8,10-11H,5-6,9H2
InChIKeyOXJQKCMLLPYHIA-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.21
Rot. Bonds

About 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one

3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one (PubChem CID 90254226) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one.

Molecular Properties

Compound Name3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one
PubChem CID90254226
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one
SMILESO=c1ccn2c3c(c4ccccc4c2n1)C1CCC3C1
InChIInChI=1S/C17H14N2O/c20-14-7-8-19-16-11-6-5-10(9-11)15(16)12-3-1-2-4-13(12)17(19)18-14/h1-4,7-8,10-11H,5-6,9H2
InChIKeyOXJQKCMLLPYHIA-UHFFFAOYSA-N
XLogP3.21
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one?
The IUPAC name of 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one (CID 90254226) is 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one.
What is the SMILES notation for 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one?
The canonical SMILES for 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one is O=c1ccn2c3c(c4ccccc4c2n1)C1CCC3C1.
What is the InChIKey of 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one?
The InChIKey is OXJQKCMLLPYHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c20-14-7-8-19-16-11-6-5-10(9-11)15(16)12-3-1-2-4-13(12)17(19)18-14/h1-4,7-8,10-11H,5-6,9H2.
What are the key properties of 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one?
3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one has a molecular weight of 262.31 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9,11,13-hexaen-6-one is sourced from PubChem (CID 90254226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).