8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene

C16H12ClFN6 — CID 163302563

IUPAC8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
SMILESCc1cc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c(Cl)c1
InChIInChI=1S/C16H12ClFN6/c1-8-4-10(17)13(11(18)5-8)15-21-12-7-19-22-14(12)9-6-20-24-3-2-23(15)16(9)24/h4-7H,2-3H2,1H3,(H,19,22)
InChIKeyLDCKXBFEXOVWLG-UHFFFAOYSA-N
MW342.77 g/mol
LogP3.29
Rot. Bonds1

About 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene

8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene (PubChem CID 163302563) has the molecular formula C16H12ClFN6 and a molecular weight of 342.77 g/mol. Its IUPAC name is 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene.

Molecular Properties

Compound Name8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
PubChem CID163302563
Molecular FormulaC16H12ClFN6
Molecular Weight342.77 g/mol
Exact Mass342.08
IUPAC Name8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
SMILESCc1cc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c(Cl)c1
InChIInChI=1S/C16H12ClFN6/c1-8-4-10(17)13(11(18)5-8)15-21-12-7-19-22-14(12)9-6-20-24-3-2-23(15)16(9)24/h4-7H,2-3H2,1H3,(H,19,22)
InChIKeyLDCKXBFEXOVWLG-UHFFFAOYSA-N
XLogP3.29
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
The IUPAC name of 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene (CID 163302563) is 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene.
What is the SMILES notation for 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
The canonical SMILES for 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene is Cc1cc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c(Cl)c1.
What is the InChIKey of 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
The InChIKey is LDCKXBFEXOVWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN6/c1-8-4-10(17)13(11(18)5-8)15-21-12-7-19-22-14(12)9-6-20-24-3-2-23(15)16(9)24/h4-7H,2-3H2,1H3,(H,19,22).
What are the key properties of 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene has a molecular weight of 342.77 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene is sourced from PubChem (CID 163302563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).