18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione

C52H40FNO4 — CID 166717224

IUPAC18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2c(cc(C(C)(C)c3ccccc3)c3c2C(=O)N(c2ccc(F)cc2)C3=O)C4(C)C)cc1
InChIInChI=1S/C52H40FNO4/c1-50(2,31-14-8-6-9-15-31)41-30-40-43(45-44(41)48(55)54(49(45)56)35-24-22-34(53)23-25-35)42-37-18-12-13-19-38(37)47-39(46(42)51(40,3)4)28-29-52(58-47,32-16-10-7-11-17-32)33-20-26-36(57-5)27-21-33/h6-30H,1-5H3
InChIKeyRXDKHNMKDGFVMK-UHFFFAOYSA-N
MW761.89 g/mol
LogP11.77
Rot. Bonds6

About 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione

18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione (PubChem CID 166717224) has the molecular formula C52H40FNO4 and a molecular weight of 761.89 g/mol. Its IUPAC name is 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione.

Molecular Properties

Compound Name18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione
PubChem CID166717224
Molecular FormulaC52H40FNO4
Molecular Weight761.89 g/mol
Exact Mass761.29
IUPAC Name18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2c(cc(C(C)(C)c3ccccc3)c3c2C(=O)N(c2ccc(F)cc2)C3=O)C4(C)C)cc1
InChIInChI=1S/C52H40FNO4/c1-50(2,31-14-8-6-9-15-31)41-30-40-43(45-44(41)48(55)54(49(45)56)35-24-22-34(53)23-25-35)42-37-18-12-13-19-38(37)47-39(46(42)51(40,3)4)28-29-52(58-47,32-16-10-7-11-17-32)33-20-26-36(57-5)27-21-33/h6-30H,1-5H3
InChIKeyRXDKHNMKDGFVMK-UHFFFAOYSA-N
XLogP11.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.89
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione?
The IUPAC name of 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione (CID 166717224) is 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione.
What is the SMILES notation for 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione?
The canonical SMILES for 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione is COc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2c(cc(C(C)(C)c3ccccc3)c3c2C(=O)N(c2ccc(F)cc2)C3=O)C4(C)C)cc1.
What is the InChIKey of 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione?
The InChIKey is RXDKHNMKDGFVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40FNO4/c1-50(2,31-14-8-6-9-15-31)41-30-40-43(45-44(41)48(55)54(49(45)56)35-24-22-34(53)23-25-35)42-37-18-12-13-19-38(37)47-39(46(42)51(40,3)4)28-29-52(58-47,32-16-10-7-11-17-32)33-20-26-36(57-5)27-21-33/h6-30H,1-5H3.
What are the key properties of 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione?
18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione has a molecular weight of 761.89 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione is sourced from PubChem (CID 166717224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).