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

C15H8Cl2FN5 — CID 170547191

IUPAC13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
SMILESFc1cccc(Cl)c1C1=Nc2cnc(Cl)cc2-c2[nH]ncc2N1
InChIInChI=1S/C15H8Cl2FN5/c16-8-2-1-3-9(18)13(8)15-21-10-5-19-12(17)4-7(10)14-11(22-15)6-20-23-14/h1-6H,(H,20,23)(H,21,22)
InChIKeyCPSIOQYTDCXGJX-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.42
Rot. Bonds1

About 13-chloro-8-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene (PubChem CID 170547191) has the molecular formula C15H8Cl2FN5 and a molecular weight of 348.17 g/mol. Its IUPAC name is 13-chloro-8-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
PubChem CID170547191
Molecular FormulaC15H8Cl2FN5
Molecular Weight348.17 g/mol
Exact Mass347.01
IUPAC Name13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
SMILESFc1cccc(Cl)c1C1=Nc2cnc(Cl)cc2-c2[nH]ncc2N1
InChIInChI=1S/C15H8Cl2FN5/c16-8-2-1-3-9(18)13(8)15-21-10-5-19-12(17)4-7(10)14-11(22-15)6-20-23-14/h1-6H,(H,20,23)(H,21,22)
InChIKeyCPSIOQYTDCXGJX-UHFFFAOYSA-N
XLogP4.42
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.42
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-chloro-6-fluorophenyl)-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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N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine
CID 16188430
N2-(2,6-dichlorobenzyl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2,3-diamine
CID 46880881
N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyl)ethanamine
CID 16190444
N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-pyridinyl)ethanamine
CID 16191367
N-[3-chloro-4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53373762
N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53374001
2-[5-(2-chloro-6-fluoro-phenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 15957241
N-[(3-chlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53374000
4-N-[6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]pyridine-3,4-diamine
CID 178314809
6-(5-chloro-2-fluorophenyl)-N-pyridin-4-ylpyridazin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 13-chloro-8-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene (CID 170547191) is 13-chloro-8-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene is Fc1cccc(Cl)c1C1=Nc2cnc(Cl)cc2-c2[nH]ncc2N1.
What is the InChIKey of 13-chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The InChIKey is CPSIOQYTDCXGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FN5/c16-8-2-1-3-9(18)13(8)15-21-10-5-19-12(17)4-7(10)14-11(22-15)6-20-23-14/h1-6H,(H,20,23)(H,21,22).
What are the key properties of 13-chloro-8-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-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 348.17 g/mol, XLogP of 4.42, 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-chloro-6-fluorophenyl)-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 170547191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).