9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene

C21H14ClN3 — CID 90293002

IUPAC9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESCc1ccc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)c(Cl)c1
InChIInChI=1S/C21H14ClN3/c1-12-6-7-15(17(22)10-12)20-16-11-24-21-19(16)14(8-9-23-21)13-4-2-3-5-18(13)25-20/h2-11H,1H3,(H,23,24)
InChIKeyXRDBWZJWIRKJNG-UHFFFAOYSA-N
MW343.82 g/mol
LogP5.89
Rot. Bonds1

About 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene

9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene (PubChem CID 90293002) has the molecular formula C21H14ClN3 and a molecular weight of 343.82 g/mol. Its IUPAC name is 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene.

Molecular Properties

Compound Name9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene
PubChem CID90293002
Molecular FormulaC21H14ClN3
Molecular Weight343.82 g/mol
Exact Mass343.09
IUPAC Name9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESCc1ccc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)c(Cl)c1
InChIInChI=1S/C21H14ClN3/c1-12-6-7-15(17(22)10-12)20-16-11-24-21-19(16)14(8-9-23-21)13-4-2-3-5-18(13)25-20/h2-11H,1H3,(H,23,24)
InChIKeyXRDBWZJWIRKJNG-UHFFFAOYSA-N
XLogP5.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.82
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The IUPAC name of 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene (CID 90293002) is 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene.
What is the SMILES notation for 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The canonical SMILES for 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene is Cc1ccc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)c(Cl)c1.
What is the InChIKey of 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The InChIKey is XRDBWZJWIRKJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3/c1-12-6-7-15(17(22)10-12)20-16-11-24-21-19(16)14(8-9-23-21)13-4-2-3-5-18(13)25-20/h2-11H,1H3,(H,23,24).
What are the key properties of 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene has a molecular weight of 343.82 g/mol, XLogP of 5.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene is sourced from PubChem (CID 90293002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).