5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene

C15H7Cl2F2N5 — CID 170547208

IUPAC5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
SMILESFc1cccc(F)c1C1=Nc2c(n[nH]c2Cl)-c2cc(Cl)ncc2N1
InChIInChI=1S/C15H7Cl2F2N5/c16-10-4-6-9(5-20-10)21-15(11-7(18)2-1-3-8(11)19)22-13-12(6)23-24-14(13)17/h1-5H,(H,21,22)(H,23,24)
InChIKeySDBPMIDTMPHTKJ-UHFFFAOYSA-N
MW366.16 g/mol
LogP4.56
Rot. Bonds1

About 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene

5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene (PubChem CID 170547208) has the molecular formula C15H7Cl2F2N5 and a molecular weight of 366.16 g/mol. Its IUPAC name is 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene.

Molecular Properties

Compound Name5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
PubChem CID170547208
Molecular FormulaC15H7Cl2F2N5
Molecular Weight366.16 g/mol
Exact Mass365.00
IUPAC Name5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
SMILESFc1cccc(F)c1C1=Nc2c(n[nH]c2Cl)-c2cc(Cl)ncc2N1
InChIInChI=1S/C15H7Cl2F2N5/c16-10-4-6-9(5-20-10)21-15(11-7(18)2-1-3-8(11)19)22-13-12(6)23-24-14(13)17/h1-5H,(H,21,22)(H,23,24)
InChIKeySDBPMIDTMPHTKJ-UHFFFAOYSA-N
XLogP4.56
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene with MolForge

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Related Compounds

4-[5-(3-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 51588297
N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53374001
3-(2-chloropyridin-4-yl)-1H-pyrazol-5-amine
CID 86664829
N-[(3-chlorophenyl)methyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53374000
N-(6-chloro-3-pyridinyl)-6,7-difluoro-1H-indazol-3-amine
CID 9835415
N-(6-chloro-3-pyridinyl)-6-fluoro-1H-indazol-3-amine
CID 9878403
N-(6-chloropyridin-3-yl)-7-fluoro-6-(trifluoromethyl)-1H-indazol-3-amine
CID 10131580
2-chloro-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 15411124
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-fluoropyridine
CID 22037369
4-(2-chloro-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrazol-3-amine
CID 22909017
N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine
CID 22954149
4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl]pyridine
CID 24794785

Frequently Asked Questions

What is the IUPAC name of 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene?
The IUPAC name of 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene (CID 170547208) is 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene.
What is the SMILES notation for 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene?
The canonical SMILES for 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene is Fc1cccc(F)c1C1=Nc2c(n[nH]c2Cl)-c2cc(Cl)ncc2N1.
What is the InChIKey of 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene?
The InChIKey is SDBPMIDTMPHTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F2N5/c16-10-4-6-9(5-20-10)21-15(11-7(18)2-1-3-8(11)19)22-13-12(6)23-24-14(13)17/h1-5H,(H,21,22)(H,23,24).
What are the key properties of 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene?
5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene has a molecular weight of 366.16 g/mol, XLogP of 4.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene is sourced from PubChem (CID 170547208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).