4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene

C22H14Cl2N6O — CID 135773643

About 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene

4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene (PubChem CID 135773643) has the molecular formula C22H14Cl2N6O and a molecular weight of 449.30 g/mol. Its IUPAC name is 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene.

Molecular Properties

• Compound Name: 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
• PubChem CID: 135773643
• Molecular Formula: C22H14Cl2N6O
• Molecular Weight: 449.30 g/mol
• Exact Mass: 448.06
• IUPAC Name: 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
• SMILES: Clc1cccc(C2Oc3ccc(Cl)cc3C3=C2C(c2cccnc2)n2nnnc2N3)c1
• InChI: InChI=1S/C22H14Cl2N6O/c23-14-5-1-3-12(9-14)21-18-19(16-10-15(24)6-7-17(16)31-21)26-22-27-28-29-30(22)20(18)13-4-2-8-25-11-13/h1-11,20-21H,(H,26,27,29)
• InChIKey: JJBOCXGMUDQVLG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.30
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?

The IUPAC name of 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene (CID 135773643) is 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene.

What is the SMILES notation for 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?

The canonical SMILES for 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene is Clc1cccc(C2Oc3ccc(Cl)cc3C3=C2C(c2cccnc2)n2nnnc2N3)c1.

What is the InChIKey of 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?

The InChIKey is JJBOCXGMUDQVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N6O/c23-14-5-1-3-12(9-14)21-18-19(16-10-15(24)6-7-17(16)31-21)26-22-27-28-29-30(22)20(18)13-4-2-8-25-11-13/h1-11,20-21H,(H,26,27,29).

What are the key properties of 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene?

4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene has a molecular weight of 449.30 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene is sourced from PubChem (CID 135773643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).