18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one

C36H26FNO3 — CID 20720302

IUPAC18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one
SMILESO=C1c2cc(F)ccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C36H26FNO3/c37-25-12-15-28-31(22-25)34(39)33-30-16-17-36(23-6-2-1-3-7-23,41-35(30)29-9-5-4-8-27(29)32(28)33)24-10-13-26(14-11-24)38-18-20-40-21-19-38/h1-17,22H,18-21H2
InChIKeyLTIKFXDQYACPEJ-UHFFFAOYSA-N
MW539.61 g/mol
LogP7.38
Rot. Bonds3

About 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one

18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one (PubChem CID 20720302) has the molecular formula C36H26FNO3 and a molecular weight of 539.61 g/mol. Its IUPAC name is 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one.

Molecular Properties

Compound Name18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one
PubChem CID20720302
Molecular FormulaC36H26FNO3
Molecular Weight539.61 g/mol
Exact Mass539.19
IUPAC Name18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one
SMILESO=C1c2cc(F)ccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C36H26FNO3/c37-25-12-15-28-31(22-25)34(39)33-30-16-17-36(23-6-2-1-3-7-23,41-35(30)29-9-5-4-8-27(29)32(28)33)24-10-13-26(14-11-24)38-18-20-40-21-19-38/h1-17,22H,18-21H2
InChIKeyLTIKFXDQYACPEJ-UHFFFAOYSA-N
XLogP7.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one with MolForge

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Related Compounds

2-(4-Pyrrolidin-1-ylphenyl)benzo[h]chromen-4-one
CID 56945190
2-[4-(4-Methylpiperazin-1-yl)phenyl]benzo[h]chromen-4-one
CID 155534507
2-(3-Morpholin-4-ylphenyl)benzo[h]chromen-4-one
CID 155547056
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one
CID 122183696
4-[4-(18-Fluoro-5-phenylspiro[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-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine
CID 20720298
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
7-Fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde
CID 22559746
4-[4-[3-(2-Fluorophenyl)benzo[f]chromen-3-yl]phenyl]morpholine
CID 22590672
Methyl 2-(2-fluorophenyl)-9-methoxy-6-methyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 22895158
Methyl 2-(2-fluorophenyl)-9-methoxy-6-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 22895161
Methyl 2-(2-fluorophenyl)-9-methoxy-6-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 22895162
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CID 23440714

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one?
The IUPAC name of 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one (CID 20720302) is 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one.
What is the SMILES notation for 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one?
The canonical SMILES for 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one is O=C1c2cc(F)ccc2-c2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1.
What is the InChIKey of 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one?
The InChIKey is LTIKFXDQYACPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26FNO3/c37-25-12-15-28-31(22-25)34(39)33-30-16-17-36(23-6-2-1-3-7-23,41-35(30)29-9-5-4-8-27(29)32(28)33)24-10-13-26(14-11-24)38-18-20-40-21-19-38/h1-17,22H,18-21H2.
What are the key properties of 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one?
18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one has a molecular weight of 539.61 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-21-one is sourced from PubChem (CID 20720302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).