18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione

C44H32FNO4 — CID 166717218

IUPAC18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2c(cc(C)c3c2C(=O)N(c2ccc(F)cc2)C3=O)C4(C)C)cc1
InChIInChI=1S/C44H32FNO4/c1-25-24-34-37(38-35(25)41(47)46(42(38)48)29-18-16-28(45)17-19-29)36-31-12-8-9-13-32(31)40-33(39(36)43(34,2)3)22-23-44(50-40,26-10-6-5-7-11-26)27-14-20-30(49-4)21-15-27/h5-24H,1-4H3
InChIKeyDMYOKYSKHYCQAO-UHFFFAOYSA-N
MW657.74 g/mol
LogP9.75
Rot. Bonds4

About 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione

18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione (PubChem CID 166717218) has the molecular formula C44H32FNO4 and a molecular weight of 657.74 g/mol. Its IUPAC name is 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione.

Molecular Properties

Compound Name18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione
PubChem CID166717218
Molecular FormulaC44H32FNO4
Molecular Weight657.74 g/mol
Exact Mass657.23
IUPAC Name18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2c(cc(C)c3c2C(=O)N(c2ccc(F)cc2)C3=O)C4(C)C)cc1
InChIInChI=1S/C44H32FNO4/c1-25-24-34-37(38-35(25)41(47)46(42(38)48)29-18-16-28(45)17-19-29)36-31-12-8-9-13-32(31)40-33(39(36)43(34,2)3)22-23-44(50-40,26-10-6-5-7-11-26)27-14-20-30(49-4)21-15-27/h5-24H,1-4H3
InChIKeyDMYOKYSKHYCQAO-UHFFFAOYSA-N
XLogP9.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 59.75
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)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-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)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione?
The IUPAC name of 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione (CID 166717218) is 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione.
What is the SMILES notation for 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione?
The canonical SMILES for 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione is COc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2c(cc(C)c3c2C(=O)N(c2ccc(F)cc2)C3=O)C4(C)C)cc1.
What is the InChIKey of 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione?
The InChIKey is DMYOKYSKHYCQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32FNO4/c1-25-24-34-37(38-35(25)41(47)46(42(38)48)29-18-16-28(45)17-19-29)36-31-12-8-9-13-32(31)40-33(39(36)43(34,2)3)22-23-44(50-40,26-10-6-5-7-11-26)27-14-20-30(49-4)21-15-27/h5-24H,1-4H3.
What are the key properties of 18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione?
18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione has a molecular weight of 657.74 g/mol, XLogP of 9.75, 4 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)-21,24,24-trimethyl-5-phenyl-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(23),16(20),21-nonaene-17,19-dione is sourced from PubChem (CID 166717218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).