14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one

C15H12ClN3O — CID 56970352

IUPAC14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one
SMILESO=c1ncc2c([nH]1)-c1[nH]c3ccc(Cl)cc3c1CCC2
InChIInChI=1S/C15H12ClN3O/c16-9-4-5-12-11(6-9)10-3-1-2-8-7-17-15(20)19-13(8)14(10)18-12/h4-7,18H,1-3H2,(H,17,19,20)
InChIKeyWIKYWGLIQDMVJT-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.06
Rot. Bonds

About 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one

14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one (PubChem CID 56970352) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one.

Molecular Properties

Compound Name14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one
PubChem CID56970352
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one
SMILESO=c1ncc2c([nH]1)-c1[nH]c3ccc(Cl)cc3c1CCC2
InChIInChI=1S/C15H12ClN3O/c16-9-4-5-12-11(6-9)10-3-1-2-8-7-17-15(20)19-13(8)14(10)18-12/h4-7,18H,1-3H2,(H,17,19,20)
InChIKeyWIKYWGLIQDMVJT-UHFFFAOYSA-N
XLogP3.06
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one?
The IUPAC name of 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one (CID 56970352) is 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one.
What is the SMILES notation for 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one?
The canonical SMILES for 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one is O=c1ncc2c([nH]1)-c1[nH]c3ccc(Cl)cc3c1CCC2.
What is the InChIKey of 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one?
The InChIKey is WIKYWGLIQDMVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-9-4-5-12-11(6-9)10-3-1-2-8-7-17-15(20)19-13(8)14(10)18-12/h4-7,18H,1-3H2,(H,17,19,20).
What are the key properties of 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one?
14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one has a molecular weight of 285.73 g/mol, XLogP of 3.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-3,5,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),5,12(17),13,15-hexaen-4-one is sourced from PubChem (CID 56970352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).