14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C56H34F2N2O2 — CID 139553681

About 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 139553681) has the molecular formula C56H34F2N2O2 and a molecular weight of 804.90 g/mol. Its IUPAC name is 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 139553681
• Molecular Formula: C56H34F2N2O2
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.26
• IUPAC Name: 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: Cc1c(-c2ccccc2F)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2F)c(C)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
• InChI: InChI=1S/C56H34F2N2O2/c1-31-49(33-15-3-9-21-39(33)57)56(60-42-24-12-6-18-36(42)52-44(60)28-30-48-54(52)38-20-8-14-26-46(38)62-48)50(34-16-4-10-22-40(34)58)32(2)55(31)59-41-23-11-5-17-35(41)51-43(59)27-29-47-53(51)37-19-7-13-25-45(37)61-47/h3-30H,1-2H3
• InChIKey: BGRLDHQEDQHDAM-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.90
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 139553681) is 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Cc1c(-c2ccccc2F)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2ccccc2F)c(C)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.

What is the InChIKey of 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is BGRLDHQEDQHDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F2N2O2/c1-31-49(33-15-3-9-21-39(33)57)56(60-42-24-12-6-18-36(42)52-44(60)28-30-48-54(52)38-20-8-14-26-46(38)62-48)50(34-16-4-10-22-40(34)58)32(2)55(31)59-41-23-11-5-17-35(41)51-43(59)27-29-47-53(51)37-19-7-13-25-45(37)61-47/h3-30H,1-2H3.

What are the key properties of 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 804.90 g/mol, XLogP of 15.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-bis(2-fluorophenyl)-3,5-dimethyl-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 139553681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).