11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one

C23H12N4O — CID 4595742

IUPAC11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one
SMILESO=C1c2cccnc2-c2nc(-c3ccccn3)cc3c2c1nc1ccccc13
InChIInChI=1S/C23H12N4O/c28-23-14-7-5-11-25-20(14)21-19-15(12-18(27-21)17-9-3-4-10-24-17)13-6-1-2-8-16(13)26-22(19)23/h1-12H
InChIKeyABYZQLNEHFFRNI-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.45
Rot. Bonds1

About 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one

11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one (PubChem CID 4595742) has the molecular formula C23H12N4O and a molecular weight of 360.38 g/mol. Its IUPAC name is 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one.

Molecular Properties

Compound Name11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one
PubChem CID4595742
Molecular FormulaC23H12N4O
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Name11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one
SMILESO=C1c2cccnc2-c2nc(-c3ccccn3)cc3c2c1nc1ccccc13
InChIInChI=1S/C23H12N4O/c28-23-14-7-5-11-25-20(14)21-19-15(12-18(27-21)17-9-3-4-10-24-17)13-6-1-2-8-16(13)26-22(19)23/h1-12H
InChIKeyABYZQLNEHFFRNI-UHFFFAOYSA-N
XLogP4.45
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one?
The IUPAC name of 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one (CID 4595742) is 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one.
What is the SMILES notation for 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one?
The canonical SMILES for 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one is O=C1c2cccnc2-c2nc(-c3ccccn3)cc3c2c1nc1ccccc13.
What is the InChIKey of 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one?
The InChIKey is ABYZQLNEHFFRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N4O/c28-23-14-7-5-11-25-20(14)21-19-15(12-18(27-21)17-9-3-4-10-24-17)13-6-1-2-8-16(13)26-22(19)23/h1-12H.
What are the key properties of 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one?
11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one has a molecular weight of 360.38 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-2-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one is sourced from PubChem (CID 4595742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).