13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene

C15H8ClF2N5 — CID 166043279

IUPAC13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
SMILESFc1cccc(F)c1C1=Nc2cnc(Cl)cc2-c2[nH]ncc2N1
InChIInChI=1S/C15H8ClF2N5/c16-12-4-7-10(5-19-12)21-15(22-11-6-20-23-14(7)11)13-8(17)2-1-3-9(13)18/h1-6H,(H,20,23)(H,21,22)
InChIKeyDILKHQIMZYDXRU-UHFFFAOYSA-N
MW331.71 g/mol
LogP3.91
Rot. Bonds1

About 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene

13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene (PubChem CID 166043279) has the molecular formula C15H8ClF2N5 and a molecular weight of 331.71 g/mol. Its IUPAC name is 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene.

Molecular Properties

Compound Name13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
PubChem CID166043279
Molecular FormulaC15H8ClF2N5
Molecular Weight331.71 g/mol
Exact Mass331.04
IUPAC Name13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
SMILESFc1cccc(F)c1C1=Nc2cnc(Cl)cc2-c2[nH]ncc2N1
InChIInChI=1S/C15H8ClF2N5/c16-12-4-7-10(5-19-12)21-15(22-11-6-20-23-14(7)11)13-8(17)2-1-3-9(13)18/h1-6H,(H,20,23)(H,21,22)
InChIKeyDILKHQIMZYDXRU-UHFFFAOYSA-N
XLogP3.91
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene with MolForge

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Related Compounds

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US20240018122, Example C2
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Frequently Asked Questions

What is the IUPAC name of 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The IUPAC name of 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene (CID 166043279) is 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene.
What is the SMILES notation for 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The canonical SMILES for 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene is Fc1cccc(F)c1C1=Nc2cnc(Cl)cc2-c2[nH]ncc2N1.
What is the InChIKey of 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The InChIKey is DILKHQIMZYDXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N5/c16-12-4-7-10(5-19-12)21-15(22-11-6-20-23-14(7)11)13-8(17)2-1-3-9(13)18/h1-6H,(H,20,23)(H,21,22).
What are the key properties of 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene has a molecular weight of 331.71 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene is sourced from PubChem (CID 166043279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).