4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one

C15H12ClN3O — CID 24952622

IUPAC4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
SMILESCn1c2c(c3ccccc31)CCn1c-2cc(Cl)nc1=O
InChIInChI=1S/C15H12ClN3O/c1-18-11-5-3-2-4-9(11)10-6-7-19-12(14(10)18)8-13(16)17-15(19)20/h2-5,8H,6-7H2,1H3
InChIKeyXLKATAJWVAYWCV-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.61
Rot. Bonds

About 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one

4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one (PubChem CID 24952622) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one.

Molecular Properties

Compound Name4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
PubChem CID24952622
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
SMILESCn1c2c(c3ccccc31)CCn1c-2cc(Cl)nc1=O
InChIInChI=1S/C15H12ClN3O/c1-18-11-5-3-2-4-9(11)10-6-7-19-12(14(10)18)8-13(16)17-15(19)20/h2-5,8H,6-7H2,1H3
InChIKeyXLKATAJWVAYWCV-UHFFFAOYSA-N
XLogP2.61
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one?
The IUPAC name of 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one (CID 24952622) is 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one.
What is the SMILES notation for 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one?
The canonical SMILES for 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one is Cn1c2c(c3ccccc31)CCn1c-2cc(Cl)nc1=O.
What is the InChIKey of 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one?
The InChIKey is XLKATAJWVAYWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-18-11-5-3-2-4-9(11)10-6-7-19-12(14(10)18)8-13(16)17-15(19)20/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one?
4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one has a molecular weight of 285.73 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-17-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one is sourced from PubChem (CID 24952622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).