18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one

C18H8ClN3O — CID 15481828

IUPAC18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one
SMILESO=C1c2c(Cl)ccnc2-c2nccc3c2c1nc1ccccc13
InChIInChI=1S/C18H8ClN3O/c19-11-6-8-21-16-14(11)18(23)17-13-10(5-7-20-15(13)16)9-3-1-2-4-12(9)22-17/h1-8H
InChIKeyRYFZBYAYKFQIEO-UHFFFAOYSA-N
MW317.74 g/mol
LogP4.04
Rot. Bonds

About 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one

18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one (PubChem CID 15481828) has the molecular formula C18H8ClN3O and a molecular weight of 317.74 g/mol. Its IUPAC name is 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one.

Molecular Properties

Compound Name18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one
PubChem CID15481828
Molecular FormulaC18H8ClN3O
Molecular Weight317.74 g/mol
Exact Mass317.04
IUPAC Name18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one
SMILESO=C1c2c(Cl)ccnc2-c2nccc3c2c1nc1ccccc13
InChIInChI=1S/C18H8ClN3O/c19-11-6-8-21-16-14(11)18(23)17-13-10(5-7-20-15(13)16)9-3-1-2-4-12(9)22-17/h1-8H
InChIKeyRYFZBYAYKFQIEO-UHFFFAOYSA-N
XLogP4.04
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one?
The IUPAC name of 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one (CID 15481828) is 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one.
What is the SMILES notation for 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one?
The canonical SMILES for 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one is O=C1c2c(Cl)ccnc2-c2nccc3c2c1nc1ccccc13.
What is the InChIKey of 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one?
The InChIKey is RYFZBYAYKFQIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8ClN3O/c19-11-6-8-21-16-14(11)18(23)17-13-10(5-7-20-15(13)16)9-3-1-2-4-12(9)22-17/h1-8H.
What are the key properties of 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one?
18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one has a molecular weight of 317.74 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14,16,18-decaen-20-one is sourced from PubChem (CID 15481828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).