2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one

C19H23N3O — CID 141146560

IUPAC2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one
SMILESO=C1NNNc2cccc(c2)CCCCCCc2cccc1c2
InChIInChI=1S/C19H23N3O/c23-19-17-11-5-9-15(13-17)7-3-1-2-4-8-16-10-6-12-18(14-16)20-22-21-19/h5-6,9-14,20,22H,1-4,7-8H2,(H,21,23)
InChIKeyMQGXFZBCTLHFJD-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.61
Rot. Bonds

About 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one

2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one (PubChem CID 141146560) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one.

Molecular Properties

Compound Name2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one
PubChem CID141146560
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one
SMILESO=C1NNNc2cccc(c2)CCCCCCc2cccc1c2
InChIInChI=1S/C19H23N3O/c23-19-17-11-5-9-15(13-17)7-3-1-2-4-8-16-10-6-12-18(14-16)20-22-21-19/h5-6,9-14,20,22H,1-4,7-8H2,(H,21,23)
InChIKeyMQGXFZBCTLHFJD-UHFFFAOYSA-N
XLogP3.61
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one?
The IUPAC name of 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one (CID 141146560) is 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one.
What is the SMILES notation for 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one?
The canonical SMILES for 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one is O=C1NNNc2cccc(c2)CCCCCCc2cccc1c2.
What is the InChIKey of 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one?
The InChIKey is MQGXFZBCTLHFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c23-19-17-11-5-9-15(13-17)7-3-1-2-4-8-16-10-6-12-18(14-16)20-22-21-19/h5-6,9-14,20,22H,1-4,7-8H2,(H,21,23).
What are the key properties of 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one?
2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one has a molecular weight of 309.41 g/mol, XLogP of 3.61, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triazatricyclo[15.3.1.16,10]docosa-1(20),6,8,10(22),17(21),18-hexaen-5-one is sourced from PubChem (CID 141146560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).