4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one

C19H22N2O — CID 141182213

IUPAC4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one
SMILESO=C1CNCc2cccc(c2)NCCCCc2ccc1cc2
InChIInChI=1S/C19H22N2O/c22-19-14-20-13-16-5-3-6-18(12-16)21-11-2-1-4-15-7-9-17(19)10-8-15/h3,5-10,12,20-21H,1-2,4,11,13-14H2
InChIKeyHASGGJRSSLBIDG-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.41
Rot. Bonds

About 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one

4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one (PubChem CID 141182213) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one.

Molecular Properties

Compound Name4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one
PubChem CID141182213
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one
SMILESO=C1CNCc2cccc(c2)NCCCCc2ccc1cc2
InChIInChI=1S/C19H22N2O/c22-19-14-20-13-16-5-3-6-18(12-16)21-11-2-1-4-15-7-9-17(19)10-8-15/h3,5-10,12,20-21H,1-2,4,11,13-14H2
InChIKeyHASGGJRSSLBIDG-UHFFFAOYSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one?
The IUPAC name of 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one (CID 141182213) is 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one.
What is the SMILES notation for 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one?
The canonical SMILES for 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one is O=C1CNCc2cccc(c2)NCCCCc2ccc1cc2.
What is the InChIKey of 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one?
The InChIKey is HASGGJRSSLBIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c22-19-14-20-13-16-5-3-6-18(12-16)21-11-2-1-4-15-7-9-17(19)10-8-15/h3,5-10,12,20-21H,1-2,4,11,13-14H2.
What are the key properties of 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one?
4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one has a molecular weight of 294.40 g/mol, XLogP of 3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6(21),7,9,16(20),17-hexaen-2-one is sourced from PubChem (CID 141182213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).