2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one

C20H22N2O — CID 123996514

IUPAC2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one
SMILESO=c1ccn2c3c(c4ccccc4c2n1)CCCCCCCC3
InChIInChI=1S/C20H22N2O/c23-19-13-14-22-18-12-6-4-2-1-3-5-10-16(18)15-9-7-8-11-17(15)20(22)21-19/h7-9,11,13-14H,1-6,10,12H2
InChIKeyFSPJHLWRLRAIEY-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.29
Rot. Bonds

About 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one

2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one (PubChem CID 123996514) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one.

Molecular Properties

Compound Name2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one
PubChem CID123996514
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one
SMILESO=c1ccn2c3c(c4ccccc4c2n1)CCCCCCCC3
InChIInChI=1S/C20H22N2O/c23-19-13-14-22-18-12-6-4-2-1-3-5-10-16(18)15-9-7-8-11-17(15)20(22)21-19/h7-9,11,13-14H,1-6,10,12H2
InChIKeyFSPJHLWRLRAIEY-UHFFFAOYSA-N
XLogP4.29
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.29
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 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one?
The IUPAC name of 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one (CID 123996514) is 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one.
What is the SMILES notation for 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one?
The canonical SMILES for 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one is O=c1ccn2c3c(c4ccccc4c2n1)CCCCCCCC3.
What is the InChIKey of 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one?
The InChIKey is FSPJHLWRLRAIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c23-19-13-14-22-18-12-6-4-2-1-3-5-10-16(18)15-9-7-8-11-17(15)20(22)21-19/h7-9,11,13-14H,1-6,10,12H2.
What are the key properties of 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one?
2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one has a molecular weight of 306.41 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diazatetracyclo[12.8.0.02,7.08,13]docosa-1(14),3,6,8,10,12-hexaen-5-one is sourced from PubChem (CID 123996514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).