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

C50H34FNO2 — CID 20720298

IUPAC4-[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
SMILESFc1ccc2c(c1)C1(c3c4c(c5ccccc5c3-2)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C4)c2cccc3ccc4cccc1c4c23
InChIInChI=1S/C50H34FNO2/c51-35-20-23-39-43(30-35)50(41-14-6-8-31-16-17-32-9-7-15-42(50)45(32)44(31)41)47-40-24-25-49(33-10-2-1-3-11-33,54-48(40)38-13-5-4-12-37(38)46(39)47)34-18-21-36(22-19-34)52-26-28-53-29-27-52/h1-25,30H,26-29H2
InChIKeyYCZBDNSQBIEQEC-UHFFFAOYSA-N
MW699.82 g/mol
LogP11.15
Rot. Bonds3

About 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

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 (PubChem CID 20720298) has the molecular formula C50H34FNO2 and a molecular weight of 699.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID20720298
Molecular FormulaC50H34FNO2
Molecular Weight699.82 g/mol
Exact Mass699.26
IUPAC Name4-[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
SMILESFc1ccc2c(c1)C1(c3c4c(c5ccccc5c3-2)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C4)c2cccc3ccc4cccc1c4c23
InChIInChI=1S/C50H34FNO2/c51-35-20-23-39-43(30-35)50(41-14-6-8-31-16-17-32-9-7-15-42(50)45(32)44(31)41)47-40-24-25-49(33-10-2-1-3-11-33,54-48(40)38-13-5-4-12-37(38)46(39)47)34-18-21-36(22-19-34)52-26-28-53-29-27-52/h1-25,30H,26-29H2
InChIKeyYCZBDNSQBIEQEC-UHFFFAOYSA-N
XLogP11.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-(3,3-Diphenylbenzo[f]chromen-6-yl)morpholine
CID 22590674
2-Benzyloxy-8-fluoro-6-methyl-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-5,6-dihydro-benzo[i]phenanthridine
CID 11296083
4-[4-[3-(3-Fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine
CID 12081011
4-[4-[3-(3,5-Difluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine
CID 12081014
4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]-N,N-diphenylaniline
CID 12081016
4-[3-(4-Morpholin-4-ylphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
CID 15509201
4-[3-[3-(2-Fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine
CID 15509203
4-[4-[3-[3,4-Bis(trifluoromethyl)phenyl]-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine
CID 15509210
4-[4-[3-(2,3-Dihydrothiophen-5-yl)benzo[f]chromen-3-yl]-3-fluorophenyl]morpholine
CID 18714043
4-[1-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3H-benzo[f]chromen-6-yl]morpholine
CID 19959525
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc2c(c1)C1(c3c4c(c5ccccc5c3-2)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C4)c2cccc3ccc4cccc1c4c23.
What is the InChIKey of 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?
The InChIKey is YCZBDNSQBIEQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34FNO2/c51-35-20-23-39-43(30-35)50(41-14-6-8-31-16-17-32-9-7-15-42(50)45(32)44(31)41)47-40-24-25-49(33-10-2-1-3-11-33,54-48(40)38-13-5-4-12-37(38)46(39)47)34-18-21-36(22-19-34)52-26-28-53-29-27-52/h1-25,30H,26-29H2.
What are the key properties of 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?
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 has a molecular weight of 699.82 g/mol, XLogP of 11.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20720298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).