8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene

C19H15N3 — CID 118685180

IUPAC8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene
SMILESC1=Cc2[nH]c3c(c2CN1)-c1ccccc1Nc1ccccc1-3
InChIInChI=1S/C19H15N3/c1-3-7-15-12(5-1)18-14-11-20-10-9-17(14)22-19(18)13-6-2-4-8-16(13)21-15/h1-10,20-22H,11H2
InChIKeyAAIXIQYQVKKVER-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.48
Rot. Bonds

About 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene

8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene (PubChem CID 118685180) has the molecular formula C19H15N3 and a molecular weight of 285.35 g/mol. Its IUPAC name is 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene.

Molecular Properties

Compound Name8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene
PubChem CID118685180
Molecular FormulaC19H15N3
Molecular Weight285.35 g/mol
Exact Mass285.13
IUPAC Name8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene
SMILESC1=Cc2[nH]c3c(c2CN1)-c1ccccc1Nc1ccccc1-3
InChIInChI=1S/C19H15N3/c1-3-7-15-12(5-1)18-14-11-20-10-9-17(14)22-19(18)13-6-2-4-8-16(13)21-15/h1-10,20-22H,11H2
InChIKeyAAIXIQYQVKKVER-UHFFFAOYSA-N
XLogP4.48
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?
The IUPAC name of 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene (CID 118685180) is 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene.
What is the SMILES notation for 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?
The canonical SMILES for 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene is C1=Cc2[nH]c3c(c2CN1)-c1ccccc1Nc1ccccc1-3.
What is the InChIKey of 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?
The InChIKey is AAIXIQYQVKKVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3/c1-3-7-15-12(5-1)18-14-11-20-10-9-17(14)22-19(18)13-6-2-4-8-16(13)21-15/h1-10,20-22H,11H2.
What are the key properties of 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene?
8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene has a molecular weight of 285.35 g/mol, XLogP of 4.48, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),19-nonaene is sourced from PubChem (CID 118685180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).