(22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol

C58H48F8N4O6 — CID 169013071

About (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol

(22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol (PubChem CID 169013071) has the molecular formula C58H48F8N4O6 and a molecular weight of 1049.03 g/mol. Its IUPAC name is (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol.

Molecular Properties

• Compound Name: (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol
• PubChem CID: 169013071
• Molecular Formula: C58H48F8N4O6
• Molecular Weight: 1049.03 g/mol
• Exact Mass: 1048.34
• IUPAC Name: (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol
• SMILES: Oc1ccc2c(c1)N1CC(CF)CN(CCOc3ccc([C@H]4Oc5cc(C(F)(F)F)ccc5-c5cnc6cc(O)ccc6c54)cc3)C1C1=C2[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C58H48F8N4O6/c59-25-32-28-68(29-32)17-19-73-40-11-3-35(4-12-40)55-52-44-16-8-39(72)24-48(44)70-31-33(26-60)30-69(56(70)53(52)45-14-6-37(58(64,65)66)22-50(45)76-55)18-20-74-41-9-1-34(2-10-41)54-51-43-15-7-38(71)23-47(43)67-27-46(51)42-13-5-36(57(61,62)63)21-49(42)75-54/h1-16,21-24,27,32-33,54-56,71-72H,17-20,25-26,28-31H2/t33?,54-,55-,56?/m1/s1
• InChIKey: MBMNBNMTEUTZFK-LFXRUQONSA-N
• XLogP: 12.28
• TPSA: 99.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.03
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol?

The IUPAC name of (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol (CID 169013071) is (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol.

What is the SMILES notation for (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol?

The canonical SMILES for (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol is Oc1ccc2c(c1)N1CC(CF)CN(CCOc3ccc([C@H]4Oc5cc(C(F)(F)F)ccc5-c5cnc6cc(O)ccc6c54)cc3)C1C1=C2[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(C(F)(F)F)ccc21.

What is the InChIKey of (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol?

The InChIKey is MBMNBNMTEUTZFK-LFXRUQONSA-N. The full InChI is InChI=1S/C58H48F8N4O6/c59-25-32-28-68(29-32)17-19-73-40-11-3-35(4-12-40)55-52-44-16-8-39(72)24-48(44)70-31-33(26-60)30-69(56(70)53(52)45-14-6-37(58(64,65)66)22-50(45)76-55)18-20-74-41-9-1-34(2-10-41)54-51-43-15-7-38(71)23-47(43)67-27-46(51)42-13-5-36(57(61,62)63)21-49(42)75-54/h1-16,21-24,27,32-33,54-56,71-72H,17-20,25-26,28-31H2/t33?,54-,55-,56?/m1/s1.

What are the key properties of (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol?

(22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol has a molecular weight of 1049.03 g/mol, XLogP of 12.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (22R)-10-(fluoromethyl)-22-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-12-[2-[4-[(5R)-2-hydroxy-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-5-yl]phenoxy]ethyl]-18-(trifluoromethyl)-21-oxa-8,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,15(20),16,18-heptaen-5-ol is sourced from PubChem (CID 169013071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).