7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene

C16H12ClN3 — CID 11737606

IUPAC7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene
SMILESCc1c2ccnc(Cl)c2cc2c3cn(C)ccc-3nc12
InChIInChI=1S/C16H12ClN3/c1-9-10-3-5-18-16(17)12(10)7-11-13-8-20(2)6-4-14(13)19-15(9)11/h3-8H,1-2H3
InChIKeyMSFUVYOCSCXTJV-UHFFFAOYSA-N
MW281.75 g/mol
LogP4.19
Rot. Bonds

About 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene

7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene (PubChem CID 11737606) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

Molecular Properties

Compound Name7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene
PubChem CID11737606
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene
SMILESCc1c2ccnc(Cl)c2cc2c3cn(C)ccc-3nc12
InChIInChI=1S/C16H12ClN3/c1-9-10-3-5-18-16(17)12(10)7-11-13-8-20(2)6-4-14(13)19-15(9)11/h3-8H,1-2H3
InChIKeyMSFUVYOCSCXTJV-UHFFFAOYSA-N
XLogP4.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene?
The IUPAC name of 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene (CID 11737606) is 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene.
What is the SMILES notation for 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene?
The canonical SMILES for 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene is Cc1c2ccnc(Cl)c2cc2c3cn(C)ccc-3nc12.
What is the InChIKey of 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene?
The InChIKey is MSFUVYOCSCXTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c1-9-10-3-5-18-16(17)12(10)7-11-13-8-20(2)6-4-14(13)19-15(9)11/h3-8H,1-2H3.
What are the key properties of 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene?
7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene has a molecular weight of 281.75 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,13-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,14,16-octaene is sourced from PubChem (CID 11737606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).