14-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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

C57H38F2N2O2 — CID 139553778

About 14-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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 139553778) has the molecular formula C57H38F2N2O2 and a molecular weight of 820.94 g/mol. Its IUPAC name is 14-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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: 139553778
• Molecular Formula: C57H38F2N2O2
• Molecular Weight: 820.94 g/mol
• Exact Mass: 820.29
• IUPAC Name: 14-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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: CC1=C(c2cccc(F)c2)C(n2c3ccccc3c3c4c(ccc32)oc2ccccc24)=C(c2cccc(F)c2)[C@@H]1[C@@H](C)Cn1c2ccccc2c2c3c(ccc21)oc1ccccc13
• InChI: InChI=1S/C57H38F2N2O2/c1-32(31-60-42-21-7-3-17-38(42)53-44(60)25-27-48-55(53)40-19-5-9-23-46(40)62-48)50-33(2)51(34-13-11-15-36(58)29-34)57(52(50)35-14-12-16-37(59)30-35)61-43-22-8-4-18-39(43)54-45(61)26-28-49-56(54)41-20-6-10-24-47(41)63-49/h3-30,32,50H,31H2,1-2H3/t32-,50+/m0/s1
• InChIKey: CDXYYGSKTDRSIJ-PWLRGSKHSA-N
• XLogP: 15.79
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.94
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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 139553778) is 14-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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 CC1=C(c2cccc(F)c2)C(n2c3ccccc3c3c4c(ccc32)oc2ccccc24)=C(c2cccc(F)c2)[C@@H]1[C@@H](C)Cn1c2ccccc2c2c3c(ccc21)oc1ccccc13.

What is the InChIKey of 14-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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 CDXYYGSKTDRSIJ-PWLRGSKHSA-N. The full InChI is InChI=1S/C57H38F2N2O2/c1-32(31-60-42-21-7-3-17-38(42)53-44(60)25-27-48-55(53)40-19-5-9-23-46(40)62-48)50-33(2)51(34-13-11-15-36(58)29-34)57(52(50)35-14-12-16-37(59)30-35)61-43-22-8-4-18-39(43)54-45(61)26-28-49-56(54)41-20-6-10-24-47(41)63-49/h3-30,32,50H,31H2,1-2H3/t32-,50+/m0/s1.

What are the key properties of 14-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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 820.94 g/mol, XLogP of 15.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(2R)-2-[(1R)-2,4-bis(3-fluorophenyl)-5-methyl-3-(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)cyclopenta-2,4-dien-1-yl]propyl]-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 139553778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).