3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol

C20H12ClN3O — CID 135566507

IUPAC3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol
SMILESOc1ccc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)c(Cl)c1
InChIInChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23)
InChIKeyJBHMPWHPXOOFNL-UHFFFAOYSA-N
MW345.79 g/mol
LogP5.29
Rot. Bonds1

About 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol

3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol (PubChem CID 135566507) has the molecular formula C20H12ClN3O and a molecular weight of 345.79 g/mol. Its IUPAC name is 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol.

Molecular Properties

Compound Name3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol
PubChem CID135566507
Molecular FormulaC20H12ClN3O
Molecular Weight345.79 g/mol
Exact Mass345.07
IUPAC Name3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol
SMILESOc1ccc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)c(Cl)c1
InChIInChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23)
InChIKeyJBHMPWHPXOOFNL-UHFFFAOYSA-N
XLogP5.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.79
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol?
The IUPAC name of 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol (CID 135566507) is 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol.
What is the SMILES notation for 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol?
The canonical SMILES for 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol is Oc1ccc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol?
The InChIKey is JBHMPWHPXOOFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23).
What are the key properties of 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol?
3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol has a molecular weight of 345.79 g/mol, XLogP of 5.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol is sourced from PubChem (CID 135566507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).