12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene

C19H14ClN3 — CID 24868260

IUPAC12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene
SMILESClc1ccc(Cn2cc3c(n2)-c2cc4ccccc4n2C3)cc1
InChIInChI=1S/C19H14ClN3/c20-16-7-5-13(6-8-16)10-22-11-15-12-23-17-4-2-1-3-14(17)9-18(23)19(15)21-22/h1-9,11H,10,12H2
InChIKeyRTZIXDWEYBLGRI-UHFFFAOYSA-N
MW319.80 g/mol
LogP4.57
Rot. Bonds2

About 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene

12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene (PubChem CID 24868260) has the molecular formula C19H14ClN3 and a molecular weight of 319.80 g/mol. Its IUPAC name is 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene.

Molecular Properties

Compound Name12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene
PubChem CID24868260
Molecular FormulaC19H14ClN3
Molecular Weight319.80 g/mol
Exact Mass319.09
IUPAC Name12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene
SMILESClc1ccc(Cn2cc3c(n2)-c2cc4ccccc4n2C3)cc1
InChIInChI=1S/C19H14ClN3/c20-16-7-5-13(6-8-16)10-22-11-15-12-23-17-4-2-1-3-14(17)9-18(23)19(15)21-22/h1-9,11H,10,12H2
InChIKeyRTZIXDWEYBLGRI-UHFFFAOYSA-N
XLogP4.57
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene?
The IUPAC name of 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene (CID 24868260) is 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene.
What is the SMILES notation for 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene?
The canonical SMILES for 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene is Clc1ccc(Cn2cc3c(n2)-c2cc4ccccc4n2C3)cc1.
What is the InChIKey of 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene?
The InChIKey is RTZIXDWEYBLGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3/c20-16-7-5-13(6-8-16)10-22-11-15-12-23-17-4-2-1-3-14(17)9-18(23)19(15)21-22/h1-9,11H,10,12H2.
What are the key properties of 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene?
12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene has a molecular weight of 319.80 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-chlorophenyl)methyl]-1,11,12-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8,10,13-hexaene is sourced from PubChem (CID 24868260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).