4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine

C46H42FNO3 — CID 20721597

IUPAC4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine
SMILESCOc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(F)cc2C42C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C46H42FNO3/c1-49-36-13-8-31(9-14-36)45(30-6-11-35(12-7-30)48-18-20-50-21-19-48)17-16-40-43-42(37-4-2-3-5-38(37)44(40)51-45)39-15-10-34(47)27-41(39)46(43)32-23-28-22-29(25-32)26-33(46)24-28/h2-17,27-29,32-33H,18-26H2,1H3
InChIKeyRISHALYTXJILRD-UHFFFAOYSA-N
MW675.84 g/mol
LogP9.90
Rot. Bonds4

About 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine

4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine (PubChem CID 20721597) has the molecular formula C46H42FNO3 and a molecular weight of 675.84 g/mol. Its IUPAC name is 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine
PubChem CID20721597
Molecular FormulaC46H42FNO3
Molecular Weight675.84 g/mol
Exact Mass675.31
IUPAC Name4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine
SMILESCOc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(F)cc2C42C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C46H42FNO3/c1-49-36-13-8-31(9-14-36)45(30-6-11-35(12-7-30)48-18-20-50-21-19-48)17-16-40-43-42(37-4-2-3-5-38(37)44(40)51-45)39-15-10-34(47)27-41(39)46(43)32-23-28-22-29(25-32)26-33(46)24-28/h2-17,27-29,32-33H,18-26H2,1H3
InChIKeyRISHALYTXJILRD-UHFFFAOYSA-N
XLogP9.90
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine (CID 20721597) is 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine is COc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(F)cc2C42C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine?
The InChIKey is RISHALYTXJILRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42FNO3/c1-49-36-13-8-31(9-14-36)45(30-6-11-35(12-7-30)48-18-20-50-21-19-48)17-16-40-43-42(37-4-2-3-5-38(37)44(40)51-45)39-15-10-34(47)27-41(39)46(43)32-23-28-22-29(25-32)26-33(46)24-28/h2-17,27-29,32-33H,18-26H2,1H3.
What are the key properties of 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine?
4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine has a molecular weight of 675.84 g/mol, XLogP of 9.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[18-fluoro-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-adamantane]-5-yl]phenyl]morpholine is sourced from PubChem (CID 20721597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).