2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole

C42H24N6O4 — CID 135252833

About 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole

2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole (PubChem CID 135252833) has the molecular formula C42H24N6O4 and a molecular weight of 676.69 g/mol. Its IUPAC name is 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole
• PubChem CID: 135252833
• Molecular Formula: C42H24N6O4
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.19
• IUPAC Name: 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole
• SMILES: c1ccc2c(c1)c1c3c4ccccc4n(-c4cc(-c5ncco5)cc(-c5ncco5)c4)c3ccc1n2-c1cc(-c2ncco2)cc(-c2ncco2)c1
• InChI: InChI=1S/C42H24N6O4/c1-3-7-33-31(5-1)37-35(47(33)29-21-25(39-43-11-15-49-39)19-26(22-29)40-44-12-16-50-40)9-10-36-38(37)32-6-2-4-8-34(32)48(36)30-23-27(41-45-13-17-51-41)20-28(24-30)42-46-14-18-52-42/h1-24H
• InChIKey: XSZCXVBJWMAJKX-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 113.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole?

The IUPAC name of 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole (CID 135252833) is 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole.

What is the SMILES notation for 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole?

The canonical SMILES for 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole is c1ccc2c(c1)c1c3c4ccccc4n(-c4cc(-c5ncco5)cc(-c5ncco5)c4)c3ccc1n2-c1cc(-c2ncco2)cc(-c2ncco2)c1.

What is the InChIKey of 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole?

The InChIKey is XSZCXVBJWMAJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6O4/c1-3-7-33-31(5-1)37-35(47(33)29-21-25(39-43-11-15-49-39)19-26(22-29)40-44-12-16-50-40)9-10-36-38(37)32-6-2-4-8-34(32)48(36)30-23-27(41-45-13-17-51-41)20-28(24-30)42-46-14-18-52-42/h1-24H.

What are the key properties of 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole?

2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole has a molecular weight of 676.69 g/mol, XLogP of 10.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[14-[3,5-bis(1,3-oxazol-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-(1,3-oxazol-2-yl)phenyl]-1,3-oxazole is sourced from PubChem (CID 135252833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).