3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one

C18H15N3O — CID 135017338

IUPAC3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one
SMILESO=C1c2ccccc2NC2C3=C(Cc4ccccc4N3)CN12
InChIInChI=1S/C18H15N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(10-21(17)18)9-11-5-1-3-7-14(11)19-16/h1-8,17,19-20H,9-10H2
InChIKeyJGKHAILIGSUISO-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.82
Rot. Bonds

About 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one

3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one (PubChem CID 135017338) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one.

Molecular Properties

Compound Name3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one
PubChem CID135017338
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one
SMILESO=C1c2ccccc2NC2C3=C(Cc4ccccc4N3)CN12
InChIInChI=1S/C18H15N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(10-21(17)18)9-11-5-1-3-7-14(11)19-16/h1-8,17,19-20H,9-10H2
InChIKeyJGKHAILIGSUISO-UHFFFAOYSA-N
XLogP2.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one?
The IUPAC name of 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one (CID 135017338) is 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one.
What is the SMILES notation for 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one?
The canonical SMILES for 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one is O=C1c2ccccc2NC2C3=C(Cc4ccccc4N3)CN12.
What is the InChIKey of 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one?
The InChIKey is JGKHAILIGSUISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(10-21(17)18)9-11-5-1-3-7-14(11)19-16/h1-8,17,19-20H,9-10H2.
What are the key properties of 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one?
3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one has a molecular weight of 289.34 g/mol, XLogP of 2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaen-10-one is sourced from PubChem (CID 135017338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).